                      :-) GROMACS - gmx mdrun, 2020.4 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf      Artem Zhmurov   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2020.4
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/My Passport/January 19th - Pathogens & allergies/5k59/313k
Process ID:   104431
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2020.4
Verified release checksum is 79c2857291b034542c26e90512b92fd4b184a1c9d6fa59c55f2e24ccf14e7281
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2022 NVIDIA Corporation;Built on Thu_Feb_10_18:23:41_PST_2022;Cuda compilation tools, release 11.6, V11.6.112;Build cuda_11.6.r11.6/compiler.30978841_0
CUDA compiler flags:-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        11.60
CUDA runtime:       11.60


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.4054979
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1319374090
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 112
   fourier-ny                     = 112
   fourier-nz                     = 112
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
grpopts:
   nrdf:     28753.9      691098
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 100, rlist from 1 to 1.167

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread

Non-default thread affinity set, disabling internal thread affinity

Using 20 OpenMP threads 

System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1083 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1083 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1083 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.167 nm, rlist 1.167 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.320 nm, rlist 1.320 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Long Range LJ corr.: <C6> 3.0525e-04


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5644

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 357013 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Sun Mar 24 03:06:56 2024

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35756e+03    2.54927e+04    1.78163e+04    1.64847e+03   -3.75404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.46490e+03    1.52308e+05    7.99384e+05   -4.45179e+04   -5.77598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21755e+04   -4.77760e+06    9.34929e+05   -3.84267e+06   -3.84245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.02426e+02    1.00084e+02    4.56123e-06

step  600: timed with pme grid 112 112 112, coulomb cutoff 1.000: 1341.0 M-cycles
step  800: timed with pme grid 100 100 100, coulomb cutoff 1.081: 1384.5 M-cycles
step 1000: timed with pme grid 84 84 84, coulomb cutoff 1.287: 3565.0 M-cycles
step 1200: timed with pme grid 96 96 96, coulomb cutoff 1.126: 1510.3 M-cycles
step 1400: timed with pme grid 100 100 100, coulomb cutoff 1.081: 1380.2 M-cycles
step 1600: timed with pme grid 104 104 104, coulomb cutoff 1.039: 1381.1 M-cycles
step 1800: timed with pme grid 108 108 108, coulomb cutoff 1.001: 1314.2 M-cycles
step 2000: timed with pme grid 112 112 112, coulomb cutoff 1.000: 1303.7 M-cycles
step 2200: timed with pme grid 100 100 100, coulomb cutoff 1.081: 1386.2 M-cycles
step 2400: timed with pme grid 104 104 104, coulomb cutoff 1.039: 1363.6 M-cycles
step 2600: timed with pme grid 108 108 108, coulomb cutoff 1.001: 1300.4 M-cycles
step 2800: timed with pme grid 112 112 112, coulomb cutoff 1.000: 1327.6 M-cycles
              optimal pme grid 108 108 108, coulomb cutoff 1.001
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19318e+03    2.60812e+04    1.80932e+04    1.62352e+03   -4.04514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33621e+03    1.52776e+05    7.96132e+05   -4.44078e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21547e+04   -4.77208e+06    9.32609e+05   -3.83947e+06   -3.84204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11639e+02   -2.01428e+02    4.13300e+01    4.76177e-06

           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38416e+03    2.62702e+04    1.80689e+04    1.67512e+03   -4.00199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03548e+03    1.51875e+05    7.99055e+05   -4.43831e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25453e+04   -4.77529e+06    9.37355e+05   -3.83794e+06   -3.84209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.01204e+02    1.58244e+00    4.71300e-06

           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67465e+03    2.60955e+04    1.80158e+04    1.59348e+03   -4.07800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11478e+03    1.52684e+05    7.97076e+05   -4.44113e+04   -5.77145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23453e+04   -4.77434e+06    9.36166e+05   -3.83817e+06   -3.84202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.01460e+02    5.02738e+01    4.71951e-06

           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13434e+03    2.59678e+04    1.80250e+04    1.68599e+03   -4.14321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19706e+03    1.51816e+05    7.98141e+05   -4.44587e+04   -5.77436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22977e+04   -4.77770e+06    9.38833e+05   -3.83886e+06   -3.84206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.01889e+02    3.37069e+01    4.66617e-06

           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30459e+03    2.62475e+04    1.81504e+04    1.56175e+03   -3.94995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07470e+03    1.52044e+05    7.94467e+05   -4.43725e+04   -5.77104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23600e+04   -4.77715e+06    9.36143e+05   -3.84100e+06   -3.84199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.01108e+02   -8.75572e+01    4.63956e-06

           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38512e+03    2.66137e+04    1.80365e+04    1.64093e+03   -4.12071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13463e+03    1.52458e+05    7.95430e+05   -4.43654e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21552e+04   -4.77157e+06    9.37341e+05   -3.83423e+06   -3.84198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.01044e+02   -8.22020e+00    4.78453e-06

           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40365e+03    2.59008e+04    1.79955e+04    1.62909e+03   -4.01332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07410e+03    1.52556e+05    7.96719e+05   -4.44811e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23080e+04   -4.77504e+06    9.36187e+05   -3.83885e+06   -3.84198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.02092e+02    1.60957e+01    4.69245e-06

           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13973e+03    2.64007e+04    1.75215e+04    1.61596e+03   -3.95127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11873e+03    1.51892e+05    7.98219e+05   -4.44034e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24496e+04   -4.77365e+06    9.34312e+05   -3.83934e+06   -3.84197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.01388e+02    4.90420e+01    4.73193e-06

           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63113e+03    2.61821e+04    1.79405e+04    1.65050e+03   -3.95630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16677e+03    1.52033e+05    7.92093e+05   -4.43866e+04   -5.76436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22027e+04   -4.77280e+06    9.40190e+05   -3.83261e+06   -3.84196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14173e+02   -2.01236e+02   -5.44011e+01    4.65862e-06

           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49054e+03    2.65132e+04    1.78166e+04    1.60387e+03   -4.07633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10341e+03    1.52195e+05    7.96657e+05   -4.44525e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23219e+04   -4.77419e+06    9.37244e+05   -3.83695e+06   -3.84193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.01833e+02   -5.30391e+00    4.70766e-06

           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56050e+03    2.64362e+04    1.80924e+04    1.75226e+03   -4.04755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09400e+03    1.51885e+05    7.94309e+05   -4.44527e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22242e+04   -4.77143e+06    9.38753e+05   -3.83268e+06   -3.84196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.01835e+02    1.12976e+01    4.71728e-06

           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27967e+03    2.61855e+04    1.77903e+04    1.63044e+03   -4.00840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11205e+03    1.52620e+05    7.93826e+05   -4.44172e+04   -5.76950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19666e+04   -4.77652e+06    9.34404e+05   -3.84212e+06   -3.84188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.01513e+02   -4.05966e+01    4.74703e-06

           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35182e+03    2.63206e+04    1.79167e+04    1.55726e+03   -3.92152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15987e+03    1.51615e+05    7.97687e+05   -4.44064e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21168e+04   -4.77476e+06    9.37703e+05   -3.83706e+06   -3.84191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.01415e+02    4.58317e+01    4.83586e-06

           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60570e+03    2.58721e+04    1.80831e+04    1.70196e+03   -4.20955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08107e+03    1.51599e+05    7.94912e+05   -4.43864e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25848e+04   -4.77453e+06    9.37178e+05   -3.83735e+06   -3.84190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.01234e+02   -4.43137e+01    4.66572e-06

           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38868e+03    2.62439e+04    1.79488e+04    1.56877e+03   -4.03740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12993e+03    1.51814e+05    8.00887e+05   -4.44254e+04   -5.77724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26229e+04   -4.77710e+06    9.36497e+05   -3.84060e+06   -3.84185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01587e+02    4.22827e+01    4.73626e-06

           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35220e+03    2.62465e+04    1.79171e+04    1.52858e+03   -4.10853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15752e+03    1.51850e+05    7.97953e+05   -4.44260e+04   -5.77599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22477e+04   -4.77928e+06    9.36530e+05   -3.84275e+06   -3.84192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.01593e+02   -1.14843e+01    4.74993e-06

           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38038e+03    2.60157e+04    1.79699e+04    1.61948e+03   -4.12737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22732e+03    1.52356e+05    7.97018e+05   -4.44540e+04   -5.76576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23584e+04   -4.76940e+06    9.34902e+05   -3.83450e+06   -3.84181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.01846e+02    7.68996e+01    4.77775e-06

           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35529e+03    2.59845e+04    1.79597e+04    1.64337e+03   -4.14329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05082e+03    1.52560e+05    7.98519e+05   -4.45077e+04   -5.77359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24425e+04   -4.77572e+06    9.33180e+05   -3.84254e+06   -3.84178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.02334e+02    6.71251e+01    4.68026e-06

           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82045e+03    2.60919e+04    1.78540e+04    1.55570e+03   -4.08352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11044e+03    1.51696e+05    8.02293e+05   -4.44188e+04   -5.77787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23623e+04   -4.77659e+06    9.38094e+05   -3.83849e+06   -3.84173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.01527e+02    5.64550e+01    4.84088e-06

           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25313e+03    2.63873e+04    1.80508e+04    1.57853e+03   -3.97032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17065e+03    1.51946e+05    7.97921e+05   -4.44186e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22641e+04   -4.77262e+06    9.36277e+05   -3.83634e+06   -3.84177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01525e+02    8.23678e+01    4.80385e-06

           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41656e+03    2.62043e+04    1.76892e+04    1.53372e+03   -4.01015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19225e+03    1.51875e+05    7.98232e+05   -4.44558e+04   -5.77287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20907e+04   -4.77610e+06    9.37557e+05   -3.83854e+06   -3.84177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.01863e+02    6.14851e+01    4.76283e-06

           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54115e+03    2.65118e+04    1.79218e+04    1.56440e+03   -4.00103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13780e+03    1.51597e+05    7.97003e+05   -4.43802e+04   -5.76640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23282e+04   -4.77017e+06    9.36755e+05   -3.83342e+06   -3.84178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.01178e+02    3.00396e+01    4.87726e-06

           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39583e+03    2.57505e+04    1.79850e+04    1.64043e+03   -4.18109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07692e+03    1.51990e+05    7.97260e+05   -4.44423e+04   -5.77491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22330e+04   -4.77921e+06    9.37938e+05   -3.84127e+06   -3.84179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.01740e+02   -2.05548e+01    4.78470e-06

           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71475e+03    2.62498e+04    1.77259e+04    1.63032e+03   -4.16119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16208e+03    1.51712e+05    7.91246e+05   -4.43975e+04   -5.76189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24676e+04   -4.77154e+06    9.37231e+05   -3.83431e+06   -3.84169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.01334e+02   -6.25753e+01    4.64681e-06

           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32474e+03    2.62815e+04    1.77935e+04    1.59691e+03   -4.06162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20670e+03    1.51865e+05    7.96489e+05   -4.43866e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23355e+04   -4.77479e+06    9.37695e+05   -3.83709e+06   -3.84167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01236e+02    2.09381e+01    4.72671e-06

           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40970e+03    2.61451e+04    1.81567e+04    1.60511e+03   -4.29159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06336e+03    1.51427e+05    7.96838e+05   -4.43919e+04   -5.77153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19077e+04   -4.77666e+06    9.33964e+05   -3.84270e+06   -3.84168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.01284e+02   -1.07739e+01    4.73942e-06

           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49092e+03    2.64991e+04    1.78548e+04    1.82768e+03   -4.03754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03998e+03    1.52094e+05    7.97290e+05   -4.43164e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23016e+04   -4.77585e+06    9.36189e+05   -3.83967e+06   -3.84163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.00600e+02   -4.08674e+01    4.72231e-06

           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63516e+03    2.57731e+04    1.78313e+04    1.57429e+03   -4.14665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09646e+03    1.51334e+05    7.97217e+05   -4.44206e+04   -5.77269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22695e+04   -4.77753e+06    9.35639e+05   -3.84189e+06   -3.84166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.01543e+02   -2.49731e+01    4.73296e-06

           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55778e+03    2.60192e+04    1.80338e+04    1.64879e+03   -4.12740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02743e+03    1.51222e+05    7.97601e+05   -4.43735e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23576e+04   -4.77424e+06    9.35692e+05   -3.83854e+06   -3.84162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.01117e+02    7.46825e+00    4.83688e-06

           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24906e+03    2.61973e+04    1.77861e+04    1.54451e+03   -4.04104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10867e+03    1.51520e+05    7.97347e+05   -4.44109e+04   -5.77301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20333e+04   -4.77767e+06    9.36074e+05   -3.84160e+06   -3.84158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.01456e+02    3.89644e+00    4.69952e-06

           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55878e+03    2.60779e+04    1.78125e+04    1.56876e+03   -4.13656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18546e+03    1.52073e+05    7.98803e+05   -4.44218e+04   -5.77657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21811e+04   -4.77887e+06    9.34424e+05   -3.84445e+06   -3.84151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.01555e+02    3.30938e+01    4.60849e-06

           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60276e+03    2.61012e+04    1.77470e+04    1.68667e+03   -3.99942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97148e+03    1.51638e+05    7.96817e+05   -4.44165e+04   -5.77213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22996e+04   -4.77668e+06    9.36230e+05   -3.84045e+06   -3.84150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.01507e+02   -5.81520e+01    4.68533e-06

           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40633e+03    2.62408e+04    1.80824e+04    1.57963e+03   -4.23518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19409e+03    1.51448e+05    7.96731e+05   -4.44482e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22133e+04   -4.77635e+06    9.34800e+05   -3.84155e+06   -3.84147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.01794e+02    3.20033e+00    4.65638e-06

           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59448e+03    2.57770e+04    1.80247e+04    1.74457e+03   -4.15823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12735e+03    1.51942e+05    7.98104e+05   -4.43821e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24071e+04   -4.77421e+06    9.37637e+05   -3.83658e+06   -3.84149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.01196e+02    1.60489e+01    4.74047e-06

           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56436e+03    2.59689e+04    1.80866e+04    1.66860e+03   -4.23358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07802e+03    1.51258e+05    7.95957e+05   -4.44380e+04   -5.77232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21982e+04   -4.77821e+06    9.33282e+05   -3.84493e+06   -3.84144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11864e+02   -2.01702e+02   -4.39624e+01    4.66239e-06

           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70746e+03    2.62218e+04    1.78569e+04    1.63134e+03   -4.23826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18439e+03    1.51718e+05    7.93886e+05   -4.43512e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21323e+04   -4.77520e+06    9.36594e+05   -3.83861e+06   -3.84137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.00915e+02   -5.98903e+01    4.71582e-06

           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50837e+03    2.59100e+04    1.79428e+04    1.60584e+03   -4.24152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11050e+03    1.51255e+05    7.94665e+05   -4.44507e+04   -5.76571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25864e+04   -4.77281e+06    9.36742e+05   -3.83607e+06   -3.84138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.01816e+02   -1.48401e+01    4.84303e-06

           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35327e+03    2.63306e+04    1.78589e+04    1.52266e+03   -4.07878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12548e+03    1.51903e+05    7.94816e+05   -4.43680e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22922e+04   -4.77336e+06    9.36828e+05   -3.83654e+06   -3.84135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.01067e+02   -3.78953e+01    4.70854e-06

           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61204e+03    2.61005e+04    1.79862e+04    1.55667e+03   -4.19682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08119e+03    1.50707e+05    7.95084e+05   -4.43890e+04   -5.76985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21990e+04   -4.77711e+06    9.35285e+05   -3.84183e+06   -3.84136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.01258e+02   -5.89044e+01    4.71526e-06

           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33913e+03    2.61012e+04    1.79426e+04    1.54602e+03   -4.17927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19063e+03    1.51334e+05    7.95392e+05   -4.43922e+04   -5.76672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24590e+04   -4.77299e+06    9.36383e+05   -3.83660e+06   -3.84134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01286e+02   -3.62712e+00    4.85530e-06

Writing checkpoint, step 200800 at Sun Mar 24 03:21:56 2024


           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51775e+03    2.60214e+04    1.79135e+04    1.58181e+03   -4.15131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21148e+03    1.51710e+05    7.98517e+05   -4.44074e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24026e+04   -4.77593e+06    9.36609e+05   -3.83932e+06   -3.84129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01424e+02    4.43966e+01    4.80992e-06

           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13436e+03    2.60050e+04    1.79217e+04    1.61048e+03   -4.17180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11171e+03    1.52138e+05    7.95700e+05   -4.44399e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23763e+04   -4.77459e+06    9.37346e+05   -3.83724e+06   -3.84132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.01719e+02    1.66071e+00    4.65208e-06

           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34479e+03    2.62986e+04    1.78833e+04    1.65085e+03   -4.12751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20708e+03    1.50945e+05    7.90522e+05   -4.43456e+04   -5.76299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21487e+04   -4.77446e+06    9.38338e+05   -3.83612e+06   -3.84124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.00865e+02   -7.23837e+01    4.66469e-06

           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31910e+03    2.60486e+04    1.79290e+04    1.62960e+03   -4.11799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30184e+03    1.51505e+05    7.97230e+05   -4.44201e+04   -5.77572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20992e+04   -4.78020e+06    9.38368e+05   -3.84183e+06   -3.84122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.01539e+02   -2.62517e+00    4.80257e-06

           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69741e+03    2.64932e+04    1.79613e+04    1.68113e+03   -4.22906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12311e+03    1.51519e+05    7.96223e+05   -4.43804e+04   -5.76481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20900e+04   -4.76963e+06    9.36974e+05   -3.83266e+06   -3.84118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.01180e+02    2.35841e+00    4.79748e-06

           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54688e+03    2.56884e+04    1.76152e+04    1.63942e+03   -4.10420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15915e+03    1.51747e+05    7.96970e+05   -4.43422e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24308e+04   -4.77378e+06    9.35622e+05   -3.83815e+06   -3.84117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.00834e+02   -5.74811e+00    4.55838e-06

           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39692e+03    2.62726e+04    1.79074e+04    1.70041e+03   -4.29487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03510e+03    1.51577e+05    7.94621e+05   -4.43674e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22466e+04   -4.77148e+06    9.36786e+05   -3.83470e+06   -3.84118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01062e+02   -2.55941e+01    4.79235e-06

           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48013e+03    2.62173e+04    1.77944e+04    1.60337e+03   -4.09625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19805e+03    1.51089e+05    7.94433e+05   -4.43895e+04   -5.77055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25588e+04   -4.77766e+06    9.37625e+05   -3.84004e+06   -3.84113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.01262e+02   -5.73273e+01    4.71721e-06

           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31086e+03    2.62162e+04    1.79510e+04    1.72656e+03   -4.12524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05803e+03    1.51553e+05    8.00539e+05   -4.44148e+04   -5.77593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20720e+04   -4.77704e+06    9.37428e+05   -3.83961e+06   -3.84111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.01491e+02    2.81503e+01    4.69099e-06

           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46967e+03    2.64549e+04    1.72834e+04    1.55420e+03   -4.23293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14149e+03    1.51060e+05    7.93102e+05   -4.44125e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21175e+04   -4.77859e+06    9.34840e+05   -3.84375e+06   -3.84107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.01470e+02   -7.64376e+01    4.64173e-06

           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18076e+03    2.65711e+04    1.79206e+04    1.65482e+03   -4.24030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12089e+03    1.51074e+05    7.94418e+05   -4.44326e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20908e+04   -4.77666e+06    9.34741e+05   -3.84191e+06   -3.84105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.01652e+02   -3.59913e+01    4.66258e-06

           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41751e+03    2.57870e+04    1.76103e+04    1.68835e+03   -4.15665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17920e+03    1.51396e+05    7.99431e+05   -4.44479e+04   -5.77372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22985e+04   -4.77651e+06    9.34914e+05   -3.84160e+06   -3.84105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.01791e+02    4.85559e+01    4.68676e-06

           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52662e+03    2.57860e+04    1.76678e+04    1.65775e+03   -4.11137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09532e+03    1.51737e+05    7.95699e+05   -4.44572e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25509e+04   -4.77685e+06    9.35421e+05   -3.84143e+06   -3.84101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.01876e+02    6.32849e+00    4.58744e-06

           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32347e+03    2.60019e+04    1.77035e+04    1.57847e+03   -4.26347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11022e+03    1.51653e+05    7.95097e+05   -4.43804e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19691e+04   -4.77735e+06    9.36089e+05   -3.84126e+06   -3.84103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01179e+02   -4.01186e+01    4.69312e-06

           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34885e+03    2.59333e+04    1.78108e+04    1.61679e+03   -4.21375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19098e+03    1.51280e+05    7.93754e+05   -4.44075e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23614e+04   -4.77544e+06    9.34683e+05   -3.84076e+06   -3.84093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.01425e+02   -2.98255e+01    4.56303e-06

           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78973e+03    2.56007e+04    1.78259e+04    1.56049e+03   -4.17709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33485e+03    1.51473e+05    7.94890e+05   -4.43584e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24177e+04   -4.77427e+06    9.36034e+05   -3.83823e+06   -3.84093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.00981e+02   -1.10404e+01    4.88785e-06

           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39779e+03    2.60744e+04    1.79499e+04    1.55717e+03   -4.07747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01386e+03    1.51306e+05    8.01956e+05   -4.43649e+04   -5.77652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22304e+04   -4.77648e+06    9.34641e+05   -3.84184e+06   -3.84090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.01040e+02    5.94722e+01    4.68980e-06

           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27738e+03    2.57267e+04    1.75702e+04    1.61710e+03   -4.06899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11767e+03    1.51035e+05    7.98553e+05   -4.44746e+04   -5.77547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23851e+04   -4.77974e+06    9.36274e+05   -3.84346e+06   -3.84086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.02033e+02    1.63851e+01    4.62311e-06

           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62175e+03    2.55575e+04    1.77685e+04    1.61807e+03   -4.04841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19718e+03    1.51535e+05    7.88773e+05   -4.43687e+04   -5.75692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22413e+04   -4.77003e+06    9.34861e+05   -3.83516e+06   -3.84089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.01074e+02   -1.05731e+02    4.75804e-06

           Step           Time
         300000      600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28007e+03    2.62164e+04    1.79419e+04    1.77241e+03   -4.24186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34249e+03    1.51054e+05    7.98955e+05   -4.43964e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20143e+04   -4.77364e+06    9.41004e+05   -3.83264e+06   -3.84084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14445e+02   -2.01324e+02    4.97893e+01    4.63473e-06

           Step           Time
         305000      610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46100e+03    2.59295e+04    1.77345e+04    1.59311e+03   -4.00780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22382e+03    1.51452e+05    7.98039e+05   -4.45163e+04   -5.77223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22879e+04   -4.77604e+06    9.36839e+05   -3.83920e+06   -3.84080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.02413e+02    8.25826e+01    4.79199e-06

           Step           Time
         310000      620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62024e+03    2.60496e+04    1.80467e+04    1.63621e+03   -4.18724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23817e+03    1.51095e+05    7.94506e+05   -4.43781e+04   -5.76499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20200e+04   -4.77234e+06    9.36261e+05   -3.83608e+06   -3.84080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.01159e+02   -3.87244e+00    4.55489e-06

           Step           Time
         315000      630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77045e+03    2.61818e+04    1.78323e+04    1.61698e+03   -4.09442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17405e+03    1.50391e+05    7.99064e+05   -4.44838e+04   -5.77496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19770e+04   -4.77854e+06    9.38094e+05   -3.84044e+06   -3.84074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.02117e+02    2.29826e+01    4.68124e-06

           Step           Time
         320000      640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25342e+03    2.60349e+04    1.77397e+04    1.59907e+03   -4.20371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25198e+03    1.51368e+05    7.95546e+05   -4.43552e+04   -5.76770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21842e+04   -4.77429e+06    9.37856e+05   -3.83643e+06   -3.84079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.00952e+02   -2.42940e+01    4.69298e-06

           Step           Time
         325000      650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57317e+03    2.59223e+04    1.77624e+04    1.66163e+03   -4.19327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14036e+03    1.50923e+05    7.96549e+05   -4.43725e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23848e+04   -4.77325e+06    9.37768e+05   -3.83548e+06   -3.84071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.01109e+02    1.99159e+01    4.83963e-06

           Step           Time
         330000      660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25707e+03    2.60906e+04    1.78593e+04    1.72562e+03   -4.29864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29298e+03    1.50791e+05    7.96502e+05   -4.44278e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20994e+04   -4.77276e+06    9.38509e+05   -3.83425e+06   -3.84068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.01609e+02    6.22606e+01    4.74529e-06

           Step           Time
         335000      670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65618e+03    2.61533e+04    1.80126e+04    1.61299e+03   -4.26937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11457e+03    1.51268e+05    7.97940e+05   -4.44149e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24212e+04   -4.77509e+06    9.36527e+05   -3.83856e+06   -3.84065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01492e+02    5.93022e+00    4.82080e-06

           Step           Time
         340000      680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36869e+03    2.60882e+04    1.78989e+04    1.71408e+03   -4.22138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98993e+03    1.50823e+05    8.01274e+05   -4.44095e+04   -5.77454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21520e+04   -4.77586e+06    9.36971e+05   -3.83889e+06   -3.84068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.01443e+02    5.89780e+01    4.68356e-06

           Step           Time
         345000      690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49839e+03    2.57845e+04    1.78158e+04    1.68884e+03   -4.09247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11095e+03    1.51434e+05    7.98199e+05   -4.44375e+04   -5.77559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19907e+04   -4.77960e+06    9.35595e+05   -3.84400e+06   -3.84064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.01697e+02    2.47989e+01    4.77812e-06

           Step           Time
         350000      700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56690e+03    2.57237e+04    1.79626e+04    1.63718e+03   -4.27552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25902e+03    1.51473e+05    7.92264e+05   -4.43723e+04   -5.76749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23463e+04   -4.77691e+06    9.37990e+05   -3.83892e+06   -3.84059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.01107e+02   -5.96436e+01    4.74257e-06

           Step           Time
         355000      710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44112e+03    2.57521e+04    1.77001e+04    1.70099e+03   -4.37522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09984e+03    1.51737e+05    7.96482e+05   -4.43955e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22902e+04   -4.77370e+06    9.36177e+05   -3.83752e+06   -3.84064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.01317e+02    8.76430e+00    4.68210e-06

           Step           Time
         360000      720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49460e+03    2.58069e+04    1.77202e+04    1.57395e+03   -4.13014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99533e+03    1.51422e+05    7.95694e+05   -4.44613e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20766e+04   -4.77956e+06    9.33589e+05   -3.84598e+06   -3.84055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.01913e+02   -4.68275e+01    4.69404e-06

           Step           Time
         365000      730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32122e+03    2.56126e+04    1.79149e+04    1.58447e+03   -4.20249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17042e+03    1.51230e+05    7.98407e+05   -4.44078e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22986e+04   -4.77479e+06    9.37319e+05   -3.83747e+06   -3.84061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.01428e+02    3.58382e+01    4.68118e-06

           Step           Time
         370000      740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66935e+03    2.59948e+04    1.78438e+04    1.71486e+03   -4.20812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19231e+03    1.51904e+05    8.00596e+05   -4.43636e+04   -5.77390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23314e+04   -4.77423e+06    9.39359e+05   -3.83487e+06   -3.84061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13895e+02   -2.01027e+02    6.34899e+01    4.64126e-06

           Step           Time
         375000      750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38812e+03    2.61267e+04    1.77769e+04    1.77460e+03   -4.25675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29186e+03    1.51327e+05    7.94650e+05   -4.43875e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22479e+04   -4.77418e+06    9.37734e+05   -3.83645e+06   -3.84055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.01244e+02   -8.19753e+00    4.70765e-06

           Step           Time
         380000      760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58479e+03    2.62924e+04    1.76413e+04    1.57292e+03   -4.17115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20843e+03    1.50722e+05    7.99607e+05   -4.43672e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77471e+06    9.35854e+05   -3.83885e+06   -3.84049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.01060e+02    2.09513e+01    4.66764e-06

           Step           Time
         385000      770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47286e+03    2.59608e+04    1.78391e+04    1.66162e+03   -4.27566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09534e+03    1.51332e+05    7.95637e+05   -4.44303e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21010e+04   -4.77750e+06    9.36377e+05   -3.84112e+06   -3.84048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.01632e+02   -6.29651e+01    4.63000e-06

           Step           Time
         390000      780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61257e+03    2.58755e+04    1.78465e+04    1.75664e+03   -4.14143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16833e+03    1.50901e+05    7.89784e+05   -4.43434e+04   -5.76081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22345e+04   -4.77311e+06    9.39199e+05   -3.83391e+06   -3.84048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.00845e+02   -1.13902e+02    4.77359e-06

           Step           Time
         395000      790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39754e+03    2.56741e+04    1.78307e+04    1.59272e+03   -4.23160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17040e+03    1.51494e+05    7.95833e+05   -4.43966e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26977e+04   -4.77429e+06    9.34365e+05   -3.83992e+06   -3.84044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.01326e+02   -2.96909e+01    4.69789e-06

Writing checkpoint, step 397600 at Sun Mar 24 03:36:56 2024


           Step           Time
         400000      800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32795e+03    2.61338e+04    1.78902e+04    1.58753e+03   -4.16476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19592e+03    1.51149e+05    7.99486e+05   -4.44552e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19283e+04   -4.77772e+06    9.36796e+05   -3.84092e+06   -3.84042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.01857e+02    6.66317e+01    4.63412e-06

           Step           Time
         405000      810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56243e+03    2.60348e+04    1.76991e+04    1.67113e+03   -4.19901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10350e+03    1.51342e+05    7.95721e+05   -4.44345e+04   -5.76968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22220e+04   -4.77595e+06    9.34481e+05   -3.84147e+06   -3.84023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.01669e+02   -2.01486e+01    4.55440e-06

           Step           Time
         410000      820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25919e+03    2.64305e+04    1.79601e+04    1.58409e+03   -4.35615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13122e+03    1.50981e+05    7.98096e+05   -4.44291e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19750e+04   -4.77622e+06    9.37568e+05   -3.83866e+06   -3.84034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.01620e+02    3.15642e+01    4.70967e-06

           Step           Time
         415000      830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67363e+03    2.60548e+04    1.79324e+04    1.57432e+03   -4.24957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13085e+03    1.50964e+05    7.99553e+05   -4.44730e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20481e+04   -4.77600e+06    9.36604e+05   -3.83940e+06   -3.84025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.02019e+02    4.46947e+01    4.74003e-06

           Step           Time
         420000      840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50352e+03    2.63919e+04    1.77769e+04    1.56757e+03   -4.23460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99256e+03    1.50998e+05    7.96957e+05   -4.44306e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77823e+06    9.37438e+05   -3.84080e+06   -3.84024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.01634e+02    2.53706e+01    4.71537e-06

           Step           Time
         425000      850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58643e+03    2.60992e+04    1.79444e+04    1.61769e+03   -4.33420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13179e+03    1.51168e+05    7.92643e+05   -4.43673e+04   -5.76454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24822e+04   -4.77357e+06    9.37340e+05   -3.83623e+06   -3.84025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.01061e+02   -7.30923e+01    4.85170e-06

           Step           Time
         430000      860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42932e+03    2.58698e+04    1.76452e+04    1.79808e+03   -4.15053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06114e+03    1.50875e+05    7.95877e+05   -4.43648e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21878e+04   -4.77413e+06    9.35380e+05   -3.83875e+06   -3.84022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.01038e+02   -2.31081e+01    4.88287e-06

           Step           Time
         435000      870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49586e+03    2.60971e+04    1.76335e+04    1.64908e+03   -4.18369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17524e+03    1.51501e+05    7.97516e+05   -4.43921e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18472e+04   -4.77677e+06    9.35828e+05   -3.84094e+06   -3.84016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01286e+02    2.03050e+01    4.77453e-06

           Step           Time
         440000      880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44315e+03    2.61936e+04    1.76818e+04    1.72265e+03   -4.15745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21410e+03    1.50758e+05    7.95769e+05   -4.43895e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21847e+04   -4.77679e+06    9.35822e+05   -3.84096e+06   -3.84014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.01262e+02   -5.39172e+00    4.71296e-06

           Step           Time
         445000      890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26082e+03    2.61335e+04    1.76708e+04    1.67684e+03   -4.22870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97882e+03    1.50484e+05    8.03715e+05   -4.44105e+04   -5.77899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21421e+04   -4.77857e+06    9.35579e+05   -3.84299e+06   -3.84011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.01452e+02    7.51440e+01    4.62365e-06

           Step           Time
         450000      900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62371e+03    2.61717e+04    1.79625e+04    1.47258e+03   -4.21178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95259e+03    1.50526e+05    7.92781e+05   -4.43952e+04   -5.76422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21543e+04   -4.77419e+06    9.38455e+05   -3.83573e+06   -3.84014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.01314e+02   -8.27207e+01    4.60595e-06

           Step           Time
         455000      910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49511e+03    2.55267e+04    1.79444e+04    1.65922e+03   -4.26127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31334e+03    1.51014e+05    7.97758e+05   -4.44293e+04   -5.77271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20539e+04   -4.77763e+06    9.36166e+05   -3.84147e+06   -3.84013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.01623e+02    1.51923e+01    4.75546e-06

           Step           Time
         460000      920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84137e+03    2.59467e+04    1.78374e+04    1.62545e+03   -4.16194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08194e+03    1.50305e+05    7.92657e+05   -4.44197e+04   -5.76525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20976e+04   -4.77544e+06    9.35595e+05   -3.83984e+06   -3.84011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.01535e+02   -3.28035e+01    4.78916e-06

           Step           Time
         465000      930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39808e+03    2.59448e+04    1.77617e+04    1.61219e+03   -4.15123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27556e+03    1.51081e+05    7.96769e+05   -4.44007e+04   -5.77466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19414e+04   -4.78043e+06    9.35235e+05   -3.84520e+06   -3.84011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.01363e+02   -2.13115e+01    4.73695e-06

           Step           Time
         470000      940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58714e+03    2.60825e+04    1.78371e+04    1.67060e+03   -4.17672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25197e+03    1.51011e+05    8.00175e+05   -4.43813e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22532e+04   -4.77225e+06    9.37077e+05   -3.83517e+06   -3.84009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01188e+02    7.45626e+01    4.73113e-06

           Step           Time
         475000      950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59179e+03    2.57147e+04    1.77104e+04    1.57590e+03   -4.13336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24673e+03    1.50774e+05    7.96460e+05   -4.44251e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21217e+04   -4.78002e+06    9.37444e+05   -3.84257e+06   -3.84008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.01585e+02   -2.63750e+01    4.81221e-06

           Step           Time
         480000      960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49493e+03    2.59375e+04    1.77887e+04    1.62793e+03   -4.27689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15470e+03    1.50891e+05    8.00078e+05   -4.44742e+04   -5.77563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22263e+04   -4.77818e+06    9.36610e+05   -3.84157e+06   -3.84000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.02030e+02    5.89117e+01    4.59726e-06

           Step           Time
         485000      970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62784e+03    2.60482e+04    1.80873e+04    1.60937e+03   -4.15852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02660e+03    1.51098e+05    7.93613e+05   -4.43737e+04   -5.76465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24295e+04   -4.77264e+06    9.35988e+05   -3.83666e+06   -3.83995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01119e+02   -4.43510e+01    4.64017e-06

           Step           Time
         490000      980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49898e+03    2.58067e+04    1.76495e+04    1.62435e+03   -4.18769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28685e+03    1.50980e+05    8.02070e+05   -4.44051e+04   -5.77773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22718e+04   -4.77813e+06    9.38874e+05   -3.83926e+06   -3.84000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.01404e+02    8.57600e+01    4.73201e-06

           Step           Time
         495000      990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42135e+03    2.63033e+04    1.78322e+04    1.66658e+03   -4.26268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17360e+03    1.50766e+05    7.91805e+05   -4.44252e+04   -5.76676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19925e+04   -4.77749e+06    9.36025e+05   -3.84146e+06   -3.83993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.01585e+02   -9.69050e+01    4.62796e-06

           Step           Time
         500000     1000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51698e+03    2.63288e+04    1.77802e+04    1.60267e+03   -4.18531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09159e+03    1.50163e+05    7.95587e+05   -4.43568e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21299e+04   -4.77424e+06    9.38511e+05   -3.83573e+06   -3.83994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.00966e+02   -4.16039e+01    4.72219e-06

           Step           Time
         505000     1010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59649e+03    2.63616e+04    1.78882e+04    1.55951e+03   -4.31755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07116e+03    1.51037e+05    7.95328e+05   -4.43415e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24721e+04   -4.77284e+06    9.39591e+05   -3.83325e+06   -3.83991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13972e+02   -2.00828e+02   -8.18907e+00    4.82766e-06

           Step           Time
         510000     1020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49011e+03    2.61166e+04    1.77405e+04    1.52801e+03   -4.16563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21014e+03    1.50881e+05    7.95587e+05   -4.44020e+04   -5.76803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18227e+04   -4.77522e+06    9.38674e+05   -3.83655e+06   -3.83987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.01375e+02   -8.70966e+00    4.84339e-06

           Step           Time
         515000     1030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71284e+03    2.56943e+04    1.81161e+04    1.65243e+03   -4.37484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30041e+03    1.51120e+05    7.94493e+05   -4.43993e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23565e+04   -4.77413e+06    9.38286e+05   -3.83584e+06   -3.83984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.01351e+02   -2.57898e+01    4.83053e-06

           Step           Time
         520000     1040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55432e+03    2.59635e+04    1.79097e+04    1.67069e+03   -4.29269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15606e+03    1.51044e+05    7.94842e+05   -4.43983e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20628e+04   -4.77444e+06    9.34736e+05   -3.83971e+06   -3.83984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.01341e+02   -3.75890e+01    4.61979e-06

           Step           Time
         525000     1050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60465e+03    2.59523e+04    1.78501e+04    1.58486e+03   -4.19906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20952e+03    1.50800e+05    7.97127e+05   -4.44540e+04   -5.77180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20622e+04   -4.77726e+06    9.35616e+05   -3.84164e+06   -3.83979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.01847e+02    4.08035e+01    4.72414e-06

           Step           Time
         530000     1060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47716e+03    2.58898e+04    1.79832e+04    1.58978e+03   -4.20814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13509e+03    1.50753e+05    7.98773e+05   -4.44108e+04   -5.77417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22663e+04   -4.77792e+06    9.35475e+05   -3.84244e+06   -3.83978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.01455e+02    2.38635e+01    4.67440e-06

           Step           Time
         535000     1070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61143e+03    2.59146e+04    1.77546e+04    1.59160e+03   -4.21424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00807e+03    1.50860e+05    7.96369e+05   -4.44014e+04   -5.76902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19924e+04   -4.77553e+06    9.37042e+05   -3.83849e+06   -3.83976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.01370e+02   -2.70158e+01    4.75319e-06

           Step           Time
         540000     1080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53639e+03    2.60956e+04    1.78063e+04    1.64126e+03   -4.39023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14347e+03    1.50890e+05    7.97741e+05   -4.43713e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21719e+04   -4.77236e+06    9.35712e+05   -3.83664e+06   -3.83973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.01098e+02    3.08158e+01    4.74614e-06

           Step           Time
         545000     1090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47107e+03    2.63224e+04    1.77478e+04    1.50659e+03   -4.16323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25841e+03    1.50794e+05    7.99087e+05   -4.44158e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25649e+04   -4.77628e+06    9.38588e+05   -3.83770e+06   -3.83966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.01500e+02    6.32929e+01    4.69901e-06

           Step           Time
         550000     1100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58780e+03    2.57488e+04    1.76522e+04    1.56009e+03   -4.13164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07751e+03    1.50656e+05    7.93413e+05   -4.43507e+04   -5.76583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20106e+04   -4.77561e+06    9.37192e+05   -3.83842e+06   -3.83975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.00911e+02   -5.83715e+01    4.82376e-06

           Step           Time
         555000     1110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20060e+03    2.61997e+04    1.80337e+04    1.56070e+03   -4.16603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11157e+03    1.51264e+05    7.94772e+05   -4.44038e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23377e+04   -4.77472e+06    9.36449e+05   -3.83828e+06   -3.83974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01391e+02   -1.95616e+00    4.64472e-06

           Step           Time
         560000     1120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28784e+03    2.57977e+04    1.79861e+04    1.61316e+03   -4.25664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09260e+03    1.50824e+05    7.95039e+05   -4.43937e+04   -5.76705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26849e+04   -4.77438e+06    9.34780e+05   -3.83960e+06   -3.83964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.01300e+02   -3.02576e+01    4.64469e-06

           Step           Time
         565000     1130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55058e+03    2.63045e+04    1.78826e+04    1.57688e+03   -4.29563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12359e+03    1.50893e+05    7.95895e+05   -4.44304e+04   -5.76815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20840e+04   -4.77457e+06    9.35588e+05   -3.83898e+06   -3.83966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.01633e+02    2.06096e+00    4.77872e-06

           Step           Time
         570000     1140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24216e+03    2.58102e+04    1.77105e+04    1.60478e+03   -4.33626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13321e+03    1.51001e+05    7.97441e+05   -4.44836e+04   -5.77093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22038e+04   -4.77660e+06    9.35567e+05   -3.84104e+06   -3.83964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.02116e+02    2.70602e+01    4.82566e-06

           Step           Time
         575000     1150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50175e+03    2.61561e+04    1.79517e+04    1.56436e+03   -4.26700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13728e+03    1.50627e+05    7.87892e+05   -4.44129e+04   -5.75851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22843e+04   -4.77307e+06    9.34739e+05   -3.83833e+06   -3.83958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.01474e+02   -1.28706e+02    4.60990e-06

           Step           Time
         580000     1160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34724e+03    2.61074e+04    1.79036e+04    1.69464e+03   -4.20024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25972e+03    1.50675e+05    7.96973e+05   -4.44500e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19611e+04   -4.77580e+06    9.36246e+05   -3.83955e+06   -3.83959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.01810e+02    6.22136e+00    4.72809e-06

           Step           Time
         585000     1170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47572e+03    2.58570e+04    1.76597e+04    1.56934e+03   -4.14584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12843e+03    1.51435e+05    7.96428e+05   -4.43934e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23084e+04   -4.77432e+06    9.37150e+05   -3.83717e+06   -3.83962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01297e+02   -2.21807e+01    4.77189e-06

Writing checkpoint, step 587000 at Sun Mar 24 03:51:56 2024


           Step           Time
         590000     1180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43434e+03    2.59287e+04    1.78516e+04    1.62743e+03   -4.23408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03815e+03    1.51132e+05    7.94958e+05   -4.44580e+04   -5.76788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24416e+04   -4.77516e+06    9.35086e+05   -3.84008e+06   -3.83952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.01883e+02   -1.72846e+01    4.89631e-06

           Step           Time
         595000     1190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45532e+03    2.61315e+04    1.76639e+04    1.63055e+03   -4.14085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15663e+03    1.51010e+05    7.92676e+05   -4.43689e+04   -5.76508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21005e+04   -4.77476e+06    9.37958e+05   -3.83680e+06   -3.83953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.01076e+02   -6.14502e+01    4.80874e-06

           Step           Time
         600000     1200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15758e+03    2.60001e+04    1.77862e+04    1.71499e+03   -4.08108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16469e+03    1.51369e+05    7.97027e+05   -4.43678e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24922e+04   -4.77477e+06    9.38509e+05   -3.83626e+06   -3.83954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.01066e+02    1.72028e+01    4.80627e-06

           Step           Time
         605000     1210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47791e+03    2.63237e+04    1.78862e+04    1.63723e+03   -4.31159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13537e+03    1.50791e+05    7.95708e+05   -4.44365e+04   -5.77106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21773e+04   -4.77768e+06    9.35553e+05   -3.84212e+06   -3.83949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.01688e+02    9.75821e+00    4.75162e-06

           Step           Time
         610000     1220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68777e+03    2.62614e+04    1.78460e+04    1.62863e+03   -4.17040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17856e+03    1.50215e+05    7.97690e+05   -4.44011e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22128e+04   -4.77499e+06    9.36858e+05   -3.83813e+06   -3.83944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.01367e+02    3.84703e+00    4.75212e-06

           Step           Time
         615000     1230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46768e+03    2.59994e+04    1.79284e+04    1.58321e+03   -4.31681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16858e+03    1.50806e+05    7.97606e+05   -4.44243e+04   -5.77482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19518e+04   -4.78005e+06    9.37656e+05   -3.84239e+06   -3.83948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.01578e+02    1.06683e+00    4.79548e-06

           Step           Time
         620000     1240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48704e+03    2.61490e+04    1.77927e+04    1.71731e+03   -4.21793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19589e+03    1.50945e+05    7.95783e+05   -4.43231e+04   -5.76711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21597e+04   -4.77342e+06    9.36209e+05   -3.83722e+06   -3.83944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.00662e+02   -1.34055e+01    4.76423e-06

           Step           Time
         625000     1250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54250e+03    2.62771e+04    1.78654e+04    1.67431e+03   -4.17313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99718e+03    1.50749e+05    7.97018e+05   -4.43687e+04   -5.77252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23914e+04   -4.77754e+06    9.37182e+05   -3.84036e+06   -3.83937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.01073e+02   -3.20320e+01    4.70683e-06

           Step           Time
         630000     1260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68827e+03    2.64174e+04    1.76419e+04    1.58494e+03   -4.16101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99847e+03    1.50455e+05    7.98071e+05   -4.44182e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22545e+04   -4.77562e+06    9.35484e+05   -3.84014e+06   -3.83935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.01522e+02    9.94937e+00    4.80165e-06

           Step           Time
         635000     1270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73172e+03    2.62208e+04    1.80210e+04    1.66742e+03   -4.14840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15281e+03    1.50711e+05    7.96580e+05   -4.43246e+04   -5.76461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24129e+04   -4.76959e+06    9.40538e+05   -3.82905e+06   -3.83936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14289e+02   -2.00675e+02    5.13388e+00    4.84293e-06

           Step           Time
         640000     1280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63855e+03    2.53084e+04    1.79077e+04    1.59287e+03   -4.29393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14599e+03    1.51207e+05    7.97320e+05   -4.44677e+04   -5.77353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20173e+04   -4.77915e+06    9.32804e+05   -3.84635e+06   -3.83933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11704e+02   -2.01971e+02    1.61212e+01    4.71207e-06

           Step           Time
         645000     1290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20167e+03    2.58874e+04    1.79520e+04    1.61214e+03   -4.25033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35013e+03    1.50765e+05    7.94254e+05   -4.43782e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24286e+04   -4.77784e+06    9.35666e+05   -3.84217e+06   -3.83934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.01160e+02   -2.15184e+01    4.76097e-06

           Step           Time
         650000     1300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26399e+03    2.63128e+04    1.76681e+04    1.58407e+03   -4.09593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32612e+03    1.51490e+05    7.93844e+05   -4.43550e+04   -5.76284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22799e+04   -4.77052e+06    9.35810e+05   -3.83471e+06   -3.83930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.00950e+02   -8.19408e+00    4.71787e-06

           Step           Time
         655000     1310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22916e+03    2.58834e+04    1.78254e+04    1.63848e+03   -4.30316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22356e+03    1.50308e+05    7.99110e+05   -4.43639e+04   -5.77216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23895e+04   -4.77622e+06    9.35203e+05   -3.84102e+06   -3.83929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.01030e+02    5.58811e+01    4.65261e-06

           Step           Time
         660000     1320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50179e+03    2.57705e+04    1.77769e+04    1.60918e+03   -4.23592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15601e+03    1.50745e+05    7.96953e+05   -4.44493e+04   -5.77641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18797e+04   -4.78270e+06    9.36747e+05   -3.84595e+06   -3.83925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01804e+02   -7.94913e+00    4.77667e-06

           Step           Time
         665000     1330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32741e+03    2.56797e+04    1.77966e+04    1.59482e+03   -4.06769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19920e+03    1.50960e+05    7.98384e+05   -4.44646e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18639e+04   -4.77711e+06    9.36154e+05   -3.84096e+06   -3.83926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.01943e+02    4.81381e+01    4.66875e-06

           Step           Time
         670000     1340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52237e+03    2.55609e+04    1.79426e+04    1.64669e+03   -4.27705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24072e+03    1.51635e+05    7.94732e+05   -4.43563e+04   -5.76949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21047e+04   -4.77674e+06    9.38126e+05   -3.83861e+06   -3.83919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.00961e+02   -2.37872e+01    4.73999e-06

           Step           Time
         675000     1350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27363e+03    2.62094e+04    1.78195e+04    1.55284e+03   -4.23552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11208e+03    1.51160e+05    7.96853e+05   -4.43069e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22395e+04   -4.77458e+06    9.37208e+05   -3.83737e+06   -3.83923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.00514e+02   -2.55048e+01    4.65693e-06

           Step           Time
         680000     1360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35021e+03    2.62174e+04    1.78117e+04    1.64592e+03   -4.29593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25329e+03    1.50947e+05    7.95173e+05   -4.44775e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23411e+04   -4.77572e+06    9.37509e+05   -3.83822e+06   -3.83913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.02060e+02   -1.40180e+01    4.60486e-06

           Step           Time
         685000     1370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50087e+03    2.63642e+04    1.77794e+04    1.59107e+03   -4.17960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07154e+03    1.50854e+05    7.95300e+05   -4.43740e+04   -5.76699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22957e+04   -4.77379e+06    9.39336e+05   -3.83445e+06   -3.83920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13887e+02   -2.01121e+02   -2.61401e+01    4.86216e-06

           Step           Time
         690000     1380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40201e+03    2.55896e+04    1.76816e+04    1.60301e+03   -4.09402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17574e+03    1.51117e+05    7.97998e+05   -4.44006e+04   -5.77161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19700e+04   -4.77657e+06    9.36241e+05   -3.84033e+06   -3.83911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.01363e+02   -6.67459e+00    4.82119e-06

           Step           Time
         695000     1390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58709e+03    2.57567e+04    1.79070e+04    1.58288e+03   -4.40575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01689e+03    1.51572e+05    7.98050e+05   -4.44450e+04   -5.77490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23788e+04   -4.77890e+06    9.34936e+05   -3.84397e+06   -3.83913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.01765e+02   -1.36669e+01    4.75628e-06

           Step           Time
         700000     1400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80311e+03    2.62332e+04    1.77868e+04    1.60803e+03   -4.20364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17567e+03    1.50544e+05    7.91986e+05   -4.43720e+04   -5.76288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20863e+04   -4.77324e+06    9.37370e+05   -3.83587e+06   -3.83905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01104e+02   -7.02533e+01    4.78127e-06

           Step           Time
         705000     1410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55060e+03    2.60111e+04    1.78592e+04    1.56393e+03   -4.23871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16643e+03    1.50874e+05    7.94009e+05   -4.43353e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19999e+04   -4.77718e+06    9.36409e+05   -3.84077e+06   -3.83905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.00771e+02   -7.35351e+01    4.77384e-06

           Step           Time
         710000     1420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54262e+03    2.59331e+04    1.79776e+04    1.53934e+03   -4.32755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17470e+03    1.50544e+05    7.96900e+05   -4.44793e+04   -5.77492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21521e+04   -4.78096e+06    9.38984e+05   -3.84198e+06   -3.83900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13770e+02   -2.02076e+02    2.66741e+01    4.69753e-06

           Step           Time
         715000     1430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42580e+03    2.59752e+04    1.77586e+04    1.59188e+03   -4.27592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21859e+03    1.50720e+05    7.90964e+05   -4.44386e+04   -5.76303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22269e+04   -4.77486e+06    9.35366e+05   -3.83950e+06   -3.83897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.01707e+02   -6.34669e+01    4.83292e-06

           Step           Time
         720000     1440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29546e+03    2.62005e+04    1.77746e+04    1.55572e+03   -4.22032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24934e+03    1.50709e+05    7.92040e+05   -4.43978e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22766e+04   -4.77799e+06    9.37305e+05   -3.84069e+06   -3.83893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.01338e+02   -8.31175e+01    4.62157e-06

           Step           Time
         725000     1450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35243e+03    2.58429e+04    1.77525e+04    1.77205e+03   -4.15390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13568e+03    1.50387e+05    7.95201e+05   -4.43830e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22012e+04   -4.77983e+06    9.34663e+05   -3.84516e+06   -3.83889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.01203e+02   -3.37281e+01    4.74515e-06

           Step           Time
         730000     1460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45691e+03    2.60764e+04    1.78182e+04    1.48970e+03   -4.18988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21156e+03    1.51150e+05    7.92854e+05   -4.43958e+04   -5.76344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25367e+04   -4.77243e+06    9.35016e+05   -3.83742e+06   -3.83889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.01319e+02   -4.15778e+01    4.64199e-06

           Step           Time
         735000     1470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35412e+03    2.55998e+04    1.76572e+04    1.47853e+03   -4.20690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25296e+03    1.50971e+05    7.95412e+05   -4.43732e+04   -5.76982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23011e+04   -4.77737e+06    9.33729e+05   -3.84364e+06   -3.83888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12013e+02   -2.01115e+02   -2.01840e+01    4.79388e-06

           Step           Time
         740000     1480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59075e+03    2.62836e+04    1.78758e+04    1.63472e+03   -4.24700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95897e+03    1.50375e+05    7.97000e+05   -4.43372e+04   -5.76768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24437e+04   -4.77310e+06    9.33623e+05   -3.83948e+06   -3.83889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11978e+02   -2.00788e+02   -3.80352e+01    4.70679e-06

           Step           Time
         745000     1490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48682e+03    2.60597e+04    1.77361e+04    1.61655e+03   -4.09940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17955e+03    1.50245e+05    8.01519e+05   -4.44171e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21571e+04   -4.77432e+06    9.36213e+05   -3.83811e+06   -3.83888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.01512e+02    1.02600e+02    4.71728e-06

           Step           Time
         750000     1500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52761e+03    2.55308e+04    1.77148e+04    1.65894e+03   -4.17921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32816e+03    1.51344e+05    7.99996e+05   -4.43749e+04   -5.77926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20940e+04   -4.78162e+06    9.38763e+05   -3.84285e+06   -3.83886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.01130e+02    1.79199e+01    4.58769e-06

           Step           Time
         755000     1510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52363e+03    2.56025e+04    1.76708e+04    1.64972e+03   -4.32861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31401e+03    1.51020e+05    7.97818e+05   -4.44272e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25729e+04   -4.77221e+06    9.36406e+05   -3.83580e+06   -3.83886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.01604e+02    4.96725e+01    4.89955e-06

           Step           Time
         760000     1520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47352e+03    2.59742e+04    1.78346e+04    1.68990e+03   -4.31729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13485e+03    1.51310e+05    7.98320e+05   -4.43776e+04   -5.77312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24572e+04   -4.77662e+06    9.39262e+05   -3.83736e+06   -3.83884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13862e+02   -2.01154e+02    2.32814e+01    4.73535e-06

           Step           Time
         765000     1530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15312e+03    2.61869e+04    1.75427e+04    1.58520e+03   -4.20300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97270e+03    1.50835e+05    7.99240e+05   -4.44269e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22601e+04   -4.77681e+06    9.36667e+05   -3.84014e+06   -3.83885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.01601e+02    4.39415e+01    4.70852e-06

           Step           Time
         770000     1540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48244e+03    2.58039e+04    1.77070e+04    1.63375e+03   -4.25049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15796e+03    1.51332e+05    7.94280e+05   -4.43441e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20355e+04   -4.77657e+06    9.36422e+05   -3.84015e+06   -3.83875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.00851e+02   -3.07369e+01    4.70098e-06

Writing checkpoint, step 774800 at Sun Mar 24 04:06:56 2024


           Step           Time
         775000     1550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45137e+03    2.62944e+04    1.79464e+04    1.57528e+03   -4.35945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20655e+03    1.51467e+05    7.97833e+05   -4.43915e+04   -5.77162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23631e+04   -4.77524e+06    9.35396e+05   -3.83984e+06   -3.83870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.01281e+02    3.28371e+01    4.78107e-06

           Step           Time
         780000     1560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68479e+03    2.64027e+04    1.77644e+04    1.65667e+03   -4.36811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24838e+03    1.51005e+05    7.93839e+05   -4.44126e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23418e+04   -4.77416e+06    9.37204e+05   -3.83696e+06   -3.83876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.01471e+02   -1.75380e+01    4.71185e-06

           Step           Time
         785000     1570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64409e+03    2.63988e+04    1.77160e+04    1.62359e+03   -4.32998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15569e+03    1.50354e+05    7.96854e+05   -4.43979e+04   -5.77206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24432e+04   -4.77760e+06    9.38799e+05   -3.83880e+06   -3.83873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.01338e+02   -5.45929e+00    4.79331e-06

           Step           Time
         790000     1580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55702e+03    2.61878e+04    1.77649e+04    1.59543e+03   -4.27090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18364e+03    1.50898e+05    7.97828e+05   -4.44798e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22638e+04   -4.77432e+06    9.34844e+05   -3.83947e+06   -3.83868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.02081e+02    6.83804e+01    4.80030e-06

           Step           Time
         795000     1590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38150e+03    2.67344e+04    1.77626e+04    1.54280e+03   -4.30992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14478e+03    1.50611e+05    7.93327e+05   -4.43823e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21363e+04   -4.77530e+06    9.37719e+05   -3.83758e+06   -3.83872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.01197e+02   -6.39406e+01    4.78917e-06

           Step           Time
         800000     1600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75865e+03    2.58599e+04    1.77423e+04    1.68377e+03   -4.22593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08849e+03    1.51065e+05    7.97018e+05   -4.43313e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23358e+04   -4.77412e+06    9.34599e+05   -3.83952e+06   -3.83865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.00735e+02   -6.70906e+00    4.71600e-06

           Step           Time
         805000     1610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72233e+03    2.57739e+04    1.76935e+04    1.61236e+03   -4.29752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06201e+03    1.50552e+05    7.96140e+05   -4.44455e+04   -5.76994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22586e+04   -4.77687e+06    9.34891e+05   -3.84198e+06   -3.83865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.01770e+02   -1.33477e+01    4.82309e-06

           Step           Time
         810000     1620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54804e+03    2.59477e+04    1.76340e+04    1.69190e+03   -4.22976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20648e+03    1.50848e+05    7.98890e+05   -4.44175e+04   -5.77046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21411e+04   -4.77420e+06    9.35135e+05   -3.83906e+06   -3.83857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.01516e+02    6.39035e+01    4.79119e-06

           Step           Time
         815000     1630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71963e+03    2.58632e+04    1.77860e+04    1.59907e+03   -4.26262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98237e+03    1.50659e+05    7.94068e+05   -4.44391e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17405e+04   -4.77925e+06    9.34958e+05   -3.84429e+06   -3.83861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.01711e+02   -6.93329e+01    4.75252e-06

           Step           Time
         820000     1640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34317e+03    2.60401e+04    1.75112e+04    1.62297e+03   -4.31054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17101e+03    1.50618e+05    7.96191e+05   -4.44770e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23237e+04   -4.77732e+06    9.38306e+05   -3.83901e+06   -3.83865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.02055e+02    2.54626e+01    4.75044e-06

           Step           Time
         825000     1650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32797e+03    2.59724e+04    1.81003e+04    1.63253e+03   -4.22954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07719e+03    1.51066e+05    7.90759e+05   -4.43853e+04   -5.76470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19926e+04   -4.77639e+06    9.37658e+05   -3.83873e+06   -3.83856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.01224e+02   -8.92330e+01    4.74846e-06

           Step           Time
         830000     1660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60051e+03    2.59299e+04    1.79209e+04    1.56446e+03   -4.37367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94795e+03    1.51172e+05    7.98683e+05   -4.43869e+04   -5.77567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22063e+04   -4.77941e+06    9.39058e+05   -3.84035e+06   -3.83854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13794e+02   -2.01239e+02   -7.45488e+00    4.76407e-06

           Step           Time
         835000     1670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36765e+03    2.59914e+04    1.80580e+04    1.54370e+03   -4.28079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38421e+03    1.51164e+05    7.94882e+05   -4.43442e+04   -5.76643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23036e+04   -4.77336e+06    9.37119e+05   -3.83624e+06   -3.83848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.00852e+02   -3.13754e+01    4.82597e-06

           Step           Time
         840000     1680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64869e+03    2.59874e+04    1.78739e+04    1.64169e+03   -4.23194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02064e+03    1.51218e+05    7.96682e+05   -4.43738e+04   -5.77149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20057e+04   -4.77701e+06    9.37914e+05   -3.83910e+06   -3.83846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.01120e+02   -1.86419e+01    4.57456e-06

           Step           Time
         845000     1690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31224e+03    2.63052e+04    1.79390e+04    1.60719e+03   -4.32021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26338e+03    1.51086e+05    7.97067e+05   -4.43333e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21025e+04   -4.77326e+06    9.37747e+05   -3.83551e+06   -3.83839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.00753e+02   -4.93068e+00    4.81591e-06

           Step           Time
         850000     1700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32035e+03    2.66401e+04    1.79232e+04    1.62845e+03   -4.20729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17574e+03    1.50299e+05    7.97530e+05   -4.44621e+04   -5.77436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22962e+04   -4.77922e+06    9.36908e+05   -3.84231e+06   -3.83837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.01920e+02    4.67925e+01    4.69059e-06

           Step           Time
         855000     1710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69734e+03    2.61139e+04    1.77849e+04    1.55390e+03   -4.26568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09557e+03    1.50492e+05    7.93946e+05   -4.44248e+04   -5.76910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24226e+04   -4.77769e+06    9.37223e+05   -3.84046e+06   -3.83835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.01582e+02   -6.68579e+01    4.73423e-06

           Step           Time
         860000     1720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48595e+03    2.60728e+04    1.80613e+04    1.63928e+03   -4.34195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22211e+03    1.51338e+05    7.97991e+05   -4.43713e+04   -5.77327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22154e+04   -4.77696e+06    9.38695e+05   -3.83826e+06   -3.83828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.01097e+02   -7.03528e+00    4.75862e-06

           Step           Time
         865000     1730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49036e+03    2.62370e+04    1.76141e+04    1.54208e+03   -4.35399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07207e+03    1.51174e+05    7.98671e+05   -4.44310e+04   -5.77258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23072e+04   -4.77626e+06    9.36591e+05   -3.83967e+06   -3.83830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.01638e+02    3.70713e+01    4.66108e-06

           Step           Time
         870000     1740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48118e+03    2.62246e+04    1.76862e+04    1.61838e+03   -4.32398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06754e+03    1.50229e+05    7.96897e+05   -4.43619e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22788e+04   -4.77793e+06    9.34860e+05   -3.84307e+06   -3.83824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.01012e+02   -1.34305e+01    4.69928e-06

           Step           Time
         875000     1750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81217e+03    2.60502e+04    1.77320e+04    1.71624e+03   -4.26097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21625e+03    1.50531e+05    7.98496e+05   -4.44568e+04   -5.76847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20270e+04   -4.77261e+06    9.39237e+05   -3.83338e+06   -3.83822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.01872e+02    8.41334e+01    4.74174e-06

           Step           Time
         880000     1760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48028e+03    2.57701e+04    1.77323e+04    1.55396e+03   -4.18874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19419e+03    1.51246e+05    7.96050e+05   -4.44710e+04   -5.76998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21662e+04   -4.77645e+06    9.37168e+05   -3.83928e+06   -3.83825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.02001e+02    7.30212e+00    4.70493e-06

           Step           Time
         885000     1770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27591e+03    2.61575e+04    1.80307e+04    1.63827e+03   -4.23256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17864e+03    1.50995e+05    7.94964e+05   -4.44594e+04   -5.76504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22394e+04   -4.77225e+06    9.37724e+05   -3.83453e+06   -3.83818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.01895e+02    2.38043e+01    4.74646e-06

           Step           Time
         890000     1780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41697e+03    2.53860e+04    1.77861e+04    1.57157e+03   -4.13130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21359e+03    1.51026e+05    7.95169e+05   -4.44541e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20627e+04   -4.77867e+06    9.38314e+05   -3.84035e+06   -3.83821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.01848e+02   -3.92349e-01    4.85859e-06

           Step           Time
         895000     1790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56235e+03    2.59837e+04    1.78369e+04    1.64846e+03   -4.20996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07623e+03    1.50984e+05    7.99100e+05   -4.43294e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23915e+04   -4.77350e+06    9.37502e+05   -3.83600e+06   -3.83817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.00718e+02    1.99254e+00    4.74085e-06

           Step           Time
         900000     1800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58886e+03    2.60330e+04    1.77880e+04    1.70994e+03   -4.18446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19815e+03    1.50991e+05    7.92704e+05   -4.44057e+04   -5.76724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22136e+04   -4.77661e+06    9.38778e+05   -3.83783e+06   -3.83806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.01409e+02   -4.77618e+01    4.80190e-06

           Step           Time
         905000     1810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36509e+03    2.60939e+04    1.78150e+04    1.61504e+03   -4.14584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26759e+03    1.51334e+05    7.96732e+05   -4.44052e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20452e+04   -4.77695e+06    9.36988e+05   -3.83997e+06   -3.83809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.01404e+02    2.30730e+01    4.65449e-06

           Step           Time
         910000     1820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68775e+03    2.61629e+04    1.77665e+04    1.71991e+03   -4.25904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14290e+03    1.50455e+05    7.95367e+05   -4.44579e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21858e+04   -4.77880e+06    9.33189e+05   -3.84561e+06   -3.83803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11833e+02   -2.01882e+02   -2.83383e+01    4.79365e-06

           Step           Time
         915000     1830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24304e+03    2.61831e+04    1.78707e+04    1.54745e+03   -4.30739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03293e+03    1.50832e+05    7.97103e+05   -4.43312e+04   -5.77228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21271e+04   -4.77798e+06    9.36501e+05   -3.84148e+06   -3.83803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.00735e+02   -3.25300e+01    4.78120e-06

           Step           Time
         920000     1840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68094e+03    2.55959e+04    1.78558e+04    1.67892e+03   -4.10011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29201e+03    1.51101e+05    7.97602e+05   -4.44440e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18915e+04   -4.77522e+06    9.35837e+05   -3.83938e+06   -3.83798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.01756e+02    1.28883e+01    4.82087e-06

           Step           Time
         925000     1850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53265e+03    2.65799e+04    1.78459e+04    1.59472e+03   -4.33177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18797e+03    1.50793e+05    7.92845e+05   -4.44347e+04   -5.76429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19880e+04   -4.77369e+06    9.36659e+05   -3.83703e+06   -3.83792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.01671e+02   -3.01469e+01    4.76518e-06

           Step           Time
         930000     1860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47823e+03    2.63173e+04    1.79054e+04    1.64391e+03   -4.16222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15821e+03    1.50858e+05    7.94633e+05   -4.43663e+04   -5.76668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20941e+04   -4.77412e+06    9.35246e+05   -3.83887e+06   -3.83785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.01052e+02   -2.15622e+01    4.68406e-06

           Step           Time
         935000     1870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33158e+03    2.61304e+04    1.76842e+04    1.53294e+03   -4.16563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22811e+03    1.50777e+05    7.99607e+05   -4.44774e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18587e+04   -4.77830e+06    9.37484e+05   -3.84081e+06   -3.83794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.02059e+02    8.53516e+01    4.74791e-06

           Step           Time
         940000     1880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38558e+03    2.59991e+04    1.77527e+04    1.55501e+03   -4.13404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22668e+03    1.50528e+05    8.01141e+05   -4.44657e+04   -5.77739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20722e+04   -4.77932e+06    9.35117e+05   -3.84421e+06   -3.83787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.01953e+02    6.82843e+01    4.65102e-06

           Step           Time
         945000     1890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65011e+03    2.58276e+04    1.78071e+04    1.63714e+03   -4.23816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08633e+03    1.50852e+05    7.94856e+05   -4.44218e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19634e+04   -4.78020e+06    9.35680e+05   -3.84452e+06   -3.83787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.01555e+02   -3.87530e+01    4.73519e-06

           Step           Time
         950000     1900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73302e+03    2.60156e+04    1.78600e+04    1.48367e+03   -4.21851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18226e+03    1.50609e+05    7.95603e+05   -4.43816e+04   -5.76652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24012e+04   -4.77324e+06    9.36470e+05   -3.83677e+06   -3.83783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.01191e+02   -2.30320e+01    4.84017e-06

           Step           Time
         955000     1910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51744e+03    2.55153e+04    1.76560e+04    1.56186e+03   -4.23314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29091e+03    1.51372e+05    7.96552e+05   -4.43864e+04   -5.76999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21202e+04   -4.77602e+06    9.36898e+05   -3.83912e+06   -3.83784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.01234e+02    1.28812e+00    4.71660e-06

Writing checkpoint, step 959700 at Sun Mar 24 04:21:56 2024


           Step           Time
         960000     1920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21214e+03    2.59596e+04    1.78882e+04    1.71336e+03   -4.24778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15482e+03    1.51084e+05    7.94654e+05   -4.44233e+04   -5.76757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21005e+04   -4.77547e+06    9.33986e+05   -3.84149e+06   -3.83782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.01569e+02   -1.10278e+01    4.69237e-06

           Step           Time
         965000     1930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37127e+03    2.65622e+04    1.77081e+04    1.63678e+03   -4.12729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02829e+03    1.50677e+05    7.92100e+05   -4.44151e+04   -5.76345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24113e+04   -4.77350e+06    9.36704e+05   -3.83679e+06   -3.83772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.01494e+02   -5.63433e+01    4.90567e-06

           Step           Time
         970000     1940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75832e+03    2.57077e+04    1.78955e+04    1.64758e+03   -4.05379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07379e+03    1.51071e+05    7.99900e+05   -4.43727e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23446e+04   -4.77370e+06    9.37118e+05   -3.83658e+06   -3.83779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.01110e+02    3.89190e+01    4.66181e-06

           Step           Time
         975000     1950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52540e+03    2.61284e+04    1.76108e+04    1.56432e+03   -4.29155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14642e+03    1.51348e+05    7.96926e+05   -4.44273e+04   -5.77540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20324e+04   -4.78083e+06    9.38379e+05   -3.84245e+06   -3.83780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.01605e+02   -1.98454e+01    4.74231e-06

           Step           Time
         980000     1960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30446e+03    2.59900e+04    1.76445e+04    1.63213e+03   -4.13114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20908e+03    1.51324e+05    7.97184e+05   -4.43618e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21177e+04   -4.77695e+06    9.36579e+05   -3.84037e+06   -3.83777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.01011e+02    6.27602e+00    4.79450e-06

           Step           Time
         985000     1970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35851e+03    2.59250e+04    1.75859e+04    1.65387e+03   -4.17714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13877e+03    1.51100e+05    7.91740e+05   -4.43381e+04   -5.76277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21741e+04   -4.77361e+06    9.35304e+05   -3.83831e+06   -3.83773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.00797e+02   -6.24543e+01    4.77685e-06

           Step           Time
         990000     1980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33718e+03    2.59626e+04    1.76568e+04    1.51993e+03   -4.16408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14375e+03    1.50910e+05    8.04295e+05   -4.45040e+04   -5.78189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22537e+04   -4.78048e+06    9.36042e+05   -3.84444e+06   -3.83762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.02300e+02    1.37696e+02    4.70833e-06

           Step           Time
         995000     1990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35418e+03    2.62645e+04    1.77115e+04    1.62666e+03   -4.12020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12865e+03    1.51156e+05    7.96577e+05   -4.44483e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22189e+04   -4.77939e+06    9.36079e+05   -3.84331e+06   -3.83762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.01795e+02    1.86408e+01    4.75445e-06

           Step           Time
        1000000     2000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44044e+03    2.61120e+04    1.78379e+04    1.58503e+03   -4.25454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08779e+03    1.51317e+05    7.92981e+05   -4.44297e+04   -5.76503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22699e+04   -4.77408e+06    9.40780e+05   -3.83330e+06   -3.83765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14370e+02   -2.01626e+02   -1.77961e+01    4.70911e-06

           Step           Time
        1005000     2010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53771e+03    2.58517e+04    1.77297e+04    1.57717e+03   -4.18404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06030e+03    1.51708e+05    8.01667e+05   -4.44120e+04   -5.77586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21178e+04   -4.77620e+06    9.35728e+05   -3.84048e+06   -3.83762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.01466e+02    6.16810e+01    4.66301e-06

           Step           Time
        1010000     2020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40701e+03    2.54850e+04    1.76450e+04    1.60613e+03   -4.25253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07255e+03    1.51705e+05    8.00215e+05   -4.44413e+04   -5.77722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21782e+04   -4.77960e+06    9.36716e+05   -3.84288e+06   -3.83757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.01731e+02    4.55724e+01    4.77085e-06

           Step           Time
        1015000     2030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36899e+03    2.56224e+04    1.76872e+04    1.59950e+03   -4.28228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15657e+03    1.51111e+05    7.95820e+05   -4.44202e+04   -5.77345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21081e+04   -4.78067e+06    9.37240e+05   -3.84344e+06   -3.83764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.01540e+02   -1.77794e+01    4.75418e-06

           Step           Time
        1020000     2040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19981e+03    2.57340e+04    1.77250e+04    1.63680e+03   -4.22230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19963e+03    1.50937e+05    7.94206e+05   -4.43748e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22157e+04   -4.77961e+06    9.37550e+05   -3.84206e+06   -3.83762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01129e+02   -2.40371e+01    4.70267e-06

           Step           Time
        1025000     2050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43113e+03    2.62383e+04    1.76036e+04    1.62128e+03   -4.15021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32824e+03    1.50503e+05    7.93264e+05   -4.43469e+04   -5.76344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22077e+04   -4.77274e+06    9.37028e+05   -3.83572e+06   -3.83751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.00876e+02   -2.40277e+01    4.68025e-06

           Step           Time
        1030000     2060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28852e+03    2.60747e+04    1.79061e+04    1.54233e+03   -4.22161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21621e+03    1.50445e+05    7.98830e+05   -4.44260e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23617e+04   -4.77447e+06    9.35902e+05   -3.83856e+06   -3.83749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01593e+02    7.91500e+01    4.72015e-06

           Step           Time
        1035000     2070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54220e+03    2.58070e+04    1.78661e+04    1.56456e+03   -4.26583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19080e+03    1.50480e+05    7.98479e+05   -4.44550e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20049e+04   -4.77689e+06    9.34980e+05   -3.84191e+06   -3.83751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.01856e+02    2.90558e+01    4.77148e-06

           Step           Time
        1040000     2080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77531e+03    2.59966e+04    1.78171e+04    1.67029e+03   -4.24033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20409e+03    1.50942e+05    7.93591e+05   -4.43890e+04   -5.76578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27493e+04   -4.77367e+06    9.36623e+05   -3.83704e+06   -3.83743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.01258e+02   -3.00673e+01    4.94552e-06

           Step           Time
        1045000     2090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62220e+03    2.61413e+04    1.78176e+04    1.74601e+03   -4.17316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12718e+03    1.50146e+05    7.92844e+05   -4.43937e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19116e+04   -4.77717e+06    9.35558e+05   -3.84161e+06   -3.83743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.01301e+02   -8.85158e+01    4.74453e-06

           Step           Time
        1050000     2100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18960e+03    2.57767e+04    1.77279e+04    1.61100e+03   -4.18139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26296e+03    1.50433e+05    7.98322e+05   -4.44476e+04   -5.77440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18706e+04   -4.77983e+06    9.35925e+05   -3.84390e+06   -3.83749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01789e+02    3.57065e+01    4.74418e-06

           Step           Time
        1055000     2110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42802e+03    2.57886e+04    1.78262e+04    1.66502e+03   -4.20857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24006e+03    1.50593e+05    7.96079e+05   -4.44230e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22240e+04   -4.77808e+06    9.36453e+05   -3.84162e+06   -3.83746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.01565e+02   -6.01134e+00    4.81884e-06

           Step           Time
        1060000     2120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64265e+03    2.64590e+04    1.78146e+04    1.72085e+03   -4.17008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99070e+03    1.50470e+05    7.97369e+05   -4.44248e+04   -5.77196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23033e+04   -4.77678e+06    9.36981e+05   -3.83980e+06   -3.83746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.01582e+02    1.51444e+01    4.78315e-06

           Step           Time
        1065000     2130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21530e+03    2.59398e+04    1.78159e+04    1.61985e+03   -4.28637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05550e+03    1.50357e+05    7.94536e+05   -4.43379e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23861e+04   -4.77786e+06    9.34802e+05   -3.84305e+06   -3.83740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.00795e+02   -6.81109e+01    4.71778e-06

           Step           Time
        1070000     2140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36335e+03    2.62109e+04    1.78208e+04    1.55847e+03   -4.18037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01582e+03    1.50739e+05    7.95724e+05   -4.44538e+04   -5.76959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21110e+04   -4.77668e+06    9.36251e+05   -3.84043e+06   -3.83733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.01845e+02   -6.76785e+00    4.81316e-06

           Step           Time
        1075000     2150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32180e+03    2.53413e+04    1.76387e+04    1.66321e+03   -4.09617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21814e+03    1.51714e+05    7.98332e+05   -4.44364e+04   -5.77728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20512e+04   -4.78153e+06    9.34691e+05   -3.84684e+06   -3.83729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.01687e+02    1.13431e+01    4.73899e-06

           Step           Time
        1080000     2160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40758e+03    2.63481e+04    1.78393e+04    1.64639e+03   -4.27416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13523e+03    1.50645e+05    7.96634e+05   -4.43797e+04   -5.76779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23683e+04   -4.77342e+06    9.36746e+05   -3.83667e+06   -3.83727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01173e+02    1.79901e+00    4.65543e-06

           Step           Time
        1085000     2170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39268e+03    2.62516e+04    1.77656e+04    1.55434e+03   -4.19295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15930e+03    1.51324e+05    7.92839e+05   -4.44456e+04   -5.76715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24564e+04   -4.77604e+06    9.35993e+05   -3.84005e+06   -3.83726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.01770e+02   -1.25270e+01    4.72099e-06

           Step           Time
        1090000     2180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56159e+03    2.62504e+04    1.78731e+04    1.62459e+03   -4.23760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23713e+03    1.51036e+05    7.94642e+05   -4.44109e+04   -5.76576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21118e+04   -4.77307e+06    9.36270e+05   -3.83680e+06   -3.83724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.01456e+02   -4.93379e+00    4.77168e-06

           Step           Time
        1095000     2190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09687e+03    2.59404e+04    1.78646e+04    1.56016e+03   -4.13333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14154e+03    1.50589e+05    7.99229e+05   -4.44475e+04   -5.77810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21038e+04   -4.78216e+06    9.35666e+05   -3.84649e+06   -3.83717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.01788e+02    2.44987e+01    4.81493e-06

           Step           Time
        1100000     2200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52002e+03    2.63761e+04    1.81145e+04    1.60045e+03   -4.32483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01140e+03    1.51031e+05    7.95349e+05   -4.43316e+04   -5.76214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24849e+04   -4.76831e+06    9.36728e+05   -3.83158e+06   -3.83721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.00738e+02    9.02873e+00    4.79081e-06

           Step           Time
        1105000     2210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70808e+03    2.61095e+04    1.78616e+04    1.69284e+03   -4.26772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09000e+03    1.50527e+05    7.95737e+05   -4.44595e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20185e+04   -4.77780e+06    9.36594e+05   -3.84120e+06   -3.83712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.01896e+02   -1.57168e+01    4.68559e-06

           Step           Time
        1110000     2220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65086e+03    2.60379e+04    1.77811e+04    1.57318e+03   -4.26081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17382e+03    1.50630e+05    7.96259e+05   -4.44048e+04   -5.77125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21408e+04   -4.77767e+06    9.37362e+05   -3.84031e+06   -3.83712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.01401e+02   -2.82924e+00    4.75151e-06

           Step           Time
        1115000     2230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48118e+03    2.61995e+04    1.77984e+04    1.70562e+03   -4.30479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15609e+03    1.50670e+05    7.96376e+05   -4.43488e+04   -5.76950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77558e+06    9.36620e+05   -3.83897e+06   -3.83710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.00894e+02    2.28207e+00    4.68549e-06

           Step           Time
        1120000     2240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46232e+03    2.59972e+04    1.76982e+04    1.71308e+03   -4.23104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19721e+03    1.50308e+05    7.94810e+05   -4.43730e+04   -5.76474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24772e+04   -4.77269e+06    9.37406e+05   -3.83528e+06   -3.83715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.01112e+02    6.30463e+00    4.63606e-06

           Step           Time
        1125000     2250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68863e+03    2.58345e+04    1.78210e+04    1.53843e+03   -4.20256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94378e+03    1.50263e+05    7.96834e+05   -4.44105e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18701e+04   -4.77808e+06    9.36471e+05   -3.84161e+06   -3.83707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.01452e+02   -3.82679e+01    4.86254e-06

           Step           Time
        1130000     2260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36640e+03    2.57908e+04    1.80278e+04    1.71322e+03   -4.23959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05368e+03    1.50480e+05    7.94712e+05   -4.44144e+04   -5.76265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22972e+04   -4.77086e+06    9.36838e+05   -3.83403e+06   -3.83709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.01488e+02    2.03326e+01    4.76029e-06

           Step           Time
        1135000     2270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22025e+03    2.59389e+04    1.79021e+04    1.62595e+03   -4.21614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16636e+03    1.50889e+05    8.00875e+05   -4.43934e+04   -5.77697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22011e+04   -4.77876e+06    9.36064e+05   -3.84269e+06   -3.83700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.01297e+02    7.32916e+01    4.67642e-06

           Step           Time
        1140000     2280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61322e+03    2.64073e+04    1.77682e+04    1.58548e+03   -4.27353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07111e+03    1.50741e+05    7.95312e+05   -4.44250e+04   -5.77036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25474e+04   -4.77701e+06    9.36761e+05   -3.84025e+06   -3.83692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.01584e+02   -3.34334e+01    4.61933e-06

           Step           Time
        1145000     2290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62165e+03    2.55040e+04    1.78614e+04    1.63959e+03   -4.12661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13269e+03    1.50539e+05    7.97049e+05   -4.44102e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22654e+04   -4.77759e+06    9.34376e+05   -3.84322e+06   -3.83690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.01450e+02   -9.19104e+00    4.78049e-06

           Step           Time
        1150000     2300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61576e+03    2.58361e+04    1.80023e+04    1.58749e+03   -4.26371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16172e+03    1.50762e+05    7.96811e+05   -4.44103e+04   -5.77151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23844e+04   -4.77703e+06    9.36110e+05   -3.84092e+06   -3.83685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.01451e+02   -8.25282e+00    4.65060e-06

Writing checkpoint, step 1151700 at Sun Mar 24 04:36:56 2024


           Step           Time
        1155000     2310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33238e+03    2.58473e+04    1.79349e+04    1.72802e+03   -4.20240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03796e+03    1.50935e+05    7.94634e+05   -4.43878e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22926e+04   -4.77631e+06    9.33697e+05   -3.84261e+06   -3.83686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.01247e+02   -6.36879e+01    4.72970e-06

           Step           Time
        1160000     2320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35239e+03    2.56241e+04    1.75598e+04    1.63057e+03   -4.18621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12909e+03    1.51451e+05    7.98092e+05   -4.43328e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26204e+04   -4.77414e+06    9.36147e+05   -3.83800e+06   -3.83686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.00749e+02    4.86279e+01    4.68091e-06

           Step           Time
        1165000     2330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66196e+03    2.60886e+04    1.77720e+04    1.65630e+03   -4.16095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13990e+03    1.50782e+05    7.99733e+05   -4.44084e+04   -5.77703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20793e+04   -4.77968e+06    9.37446e+05   -3.84224e+06   -3.83683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.01433e+02    2.11773e+01    4.63194e-06

           Step           Time
        1170000     2340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56905e+03    2.54566e+04    1.80477e+04    1.55893e+03   -4.26077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06729e+03    1.51441e+05    8.01692e+05   -4.43987e+04   -5.77814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23984e+04   -4.77857e+06    9.38223e+05   -3.84034e+06   -3.83685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.01346e+02    3.55358e+01    4.72279e-06

           Step           Time
        1175000     2350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44622e+03    2.56897e+04    1.78662e+04    1.65543e+03   -4.32660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02178e+03    1.51571e+05    7.93197e+05   -4.43881e+04   -5.76431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23550e+04   -4.77322e+06    9.33467e+05   -3.83976e+06   -3.83683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11926e+02   -2.01250e+02   -4.43030e+01    4.71946e-06

           Step           Time
        1180000     2360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25104e+03    2.64195e+04    1.76536e+04    1.63618e+03   -4.29970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15331e+03    1.51238e+05    7.98773e+05   -4.44500e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22219e+04   -4.77846e+06    9.36174e+05   -3.84229e+06   -3.83679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.01810e+02    5.08714e+01    4.72731e-06

           Step           Time
        1185000     2370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39921e+03    2.60434e+04    1.76864e+04    1.68139e+03   -4.25279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23019e+03    1.51821e+05    7.95718e+05   -4.43924e+04   -5.76647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21725e+04   -4.77237e+06    9.34375e+05   -3.83799e+06   -3.83676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.01288e+02   -3.54323e+00    4.73428e-06

           Step           Time
        1190000     2380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57334e+03    2.59068e+04    1.79130e+04    1.58852e+03   -4.25081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11599e+03    1.51818e+05    7.94446e+05   -4.43843e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23277e+04   -4.77488e+06    9.36460e+05   -3.83842e+06   -3.83674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.01215e+02   -2.57134e+01    4.89231e-06

           Step           Time
        1195000     2390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38703e+03    2.57433e+04    1.77944e+04    1.70472e+03   -4.21623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04956e+03    1.51135e+05    7.98619e+05   -4.44145e+04   -5.77486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23017e+04   -4.77876e+06    9.36981e+05   -3.84178e+06   -3.83672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.01488e+02   -3.70229e+01    4.76010e-06

           Step           Time
        1200000     2400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54250e+03    2.55684e+04    1.78030e+04    1.66405e+03   -4.26497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36868e+03    1.50743e+05    7.94384e+05   -4.43595e+04   -5.76701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23139e+04   -4.77524e+06    9.36006e+05   -3.83924e+06   -3.83669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.00991e+02   -3.45346e+01    4.81975e-06

           Step           Time
        1205000     2410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49526e+03    2.64573e+04    1.80701e+04    1.66398e+03   -4.24737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95405e+03    1.50948e+05    7.97096e+05   -4.44146e+04   -5.77302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19888e+04   -4.77801e+06    9.38084e+05   -3.83993e+06   -3.83663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.01490e+02   -3.54035e+01    4.75139e-06

           Step           Time
        1210000     2420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48025e+03    2.59383e+04    1.77644e+04    1.52018e+03   -4.26425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17860e+03    1.51351e+05    7.95830e+05   -4.43254e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20239e+04   -4.77782e+06    9.37677e+05   -3.84014e+06   -3.83661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.00682e+02   -2.69648e+01    4.67609e-06

           Step           Time
        1215000     2430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79558e+03    2.57418e+04    1.78047e+04    1.58445e+03   -4.21528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93951e+03    1.50797e+05    7.92658e+05   -4.44135e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21891e+04   -4.77648e+06    9.35168e+05   -3.84132e+06   -3.83656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.01479e+02   -8.17230e+01    4.60249e-06

           Step           Time
        1220000     2440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35486e+03    2.59524e+04    1.77263e+04    1.61963e+03   -4.18716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22510e+03    1.51038e+05    7.96860e+05   -4.43429e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24099e+04   -4.77801e+06    9.39439e+05   -3.83858e+06   -3.83657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.00841e+02   -2.39688e+01    4.94229e-06

           Step           Time
        1225000     2450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52874e+03    2.61268e+04    1.77653e+04    1.57663e+03   -4.27480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10681e+03    1.50817e+05    7.95752e+05   -4.43954e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20828e+04   -4.77599e+06    9.35942e+05   -3.84005e+06   -3.83647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01315e+02   -2.14654e+01    4.74306e-06

           Step           Time
        1230000     2460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46799e+03    2.59058e+04    1.77567e+04    1.55427e+03   -4.08566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04412e+03    1.50418e+05    7.98899e+05   -4.44526e+04   -5.77415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21805e+04   -4.77846e+06    9.35745e+05   -3.84272e+06   -3.83651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.01834e+02    3.65862e+01    4.55514e-06

           Step           Time
        1235000     2470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63894e+03    2.60211e+04    1.77507e+04    1.67272e+03   -4.23780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99007e+03    1.50864e+05    7.99373e+05   -4.44638e+04   -5.77172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20374e+04   -4.77507e+06    9.37113e+05   -3.83796e+06   -3.83648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.01936e+02    3.33167e+01    4.75227e-06

           Step           Time
        1240000     2480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85778e+03    2.61385e+04    1.77296e+04    1.66998e+03   -4.30774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17473e+03    1.50602e+05    7.98231e+05   -4.43542e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22668e+04   -4.77153e+06    9.39125e+05   -3.83240e+06   -3.83643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.00942e+02    2.34707e+01    4.66717e-06

           Step           Time
        1245000     2490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40002e+03    2.57973e+04    1.78245e+04    1.48360e+03   -4.20033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18949e+03    1.50495e+05    8.01457e+05   -4.44286e+04   -5.77713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22437e+04   -4.77887e+06    9.37845e+05   -3.84102e+06   -3.83642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.01616e+02    7.93792e+01    4.77359e-06

           Step           Time
        1250000     2500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66815e+03    2.60785e+04    1.78163e+04    1.54585e+03   -4.33786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21405e+03    1.50556e+05    7.94596e+05   -4.43544e+04   -5.76702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21354e+04   -4.77510e+06    9.37351e+05   -3.83775e+06   -3.83646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.00945e+02   -1.71487e+01    4.77819e-06

           Step           Time
        1255000     2510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66049e+03    2.56522e+04    1.77666e+04    1.59649e+03   -4.29601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13139e+03    1.51138e+05    7.96356e+05   -4.43885e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20695e+04   -4.77549e+06    9.35568e+05   -3.83993e+06   -3.83639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.01253e+02   -9.62582e+00    4.71259e-06

           Step           Time
        1260000     2520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28008e+03    2.60554e+04    1.77680e+04    1.60102e+03   -4.28263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11686e+03    1.51044e+05    7.97225e+05   -4.44217e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22825e+04   -4.77954e+06    9.34340e+05   -3.84520e+06   -3.83633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.01554e+02   -2.05298e+01    4.75378e-06

           Step           Time
        1265000     2530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64203e+03    2.62291e+04    1.77659e+04    1.63973e+03   -4.28368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14667e+03    1.50579e+05    7.98141e+05   -4.43632e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19715e+04   -4.77729e+06    9.37881e+05   -3.83941e+06   -3.83636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.01024e+02   -1.10654e+01    4.76633e-06

           Step           Time
        1270000     2540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64860e+03    2.62230e+04    1.75061e+04    1.56847e+03   -4.23785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14362e+03    1.50536e+05    7.94796e+05   -4.43442e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22824e+04   -4.77452e+06    9.34594e+05   -3.83993e+06   -3.83634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.00852e+02   -6.69599e+01    4.64923e-06

           Step           Time
        1275000     2550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53555e+03    2.59906e+04    1.79552e+04    1.64519e+03   -4.34940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26417e+03    1.50731e+05    8.01003e+05   -4.44112e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20340e+04   -4.77560e+06    9.37892e+05   -3.83770e+06   -3.83632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.01459e+02    8.52979e+01    4.78006e-06

           Step           Time
        1280000     2560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54783e+03    2.64502e+04    1.80329e+04    1.61906e+03   -4.38796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97489e+03    1.50366e+05    7.97750e+05   -4.44625e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21287e+04   -4.77433e+06    9.37823e+05   -3.83651e+06   -3.83631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.01924e+02    1.79587e+01    4.66315e-06

           Step           Time
        1285000     2570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16629e+03    2.64539e+04    1.78307e+04    1.58520e+03   -4.37462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21476e+03    1.50838e+05    7.93238e+05   -4.44038e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18741e+04   -4.77856e+06    9.39472e+05   -3.83909e+06   -3.83630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.01392e+02   -4.57261e+01    4.67507e-06

           Step           Time
        1290000     2580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55970e+03    2.61719e+04    1.79350e+04    1.70206e+03   -4.46571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11265e+03    1.51057e+05    7.95284e+05   -4.43660e+04   -5.76542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22636e+04   -4.77216e+06    9.40813e+05   -3.83135e+06   -3.83630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14381e+02   -2.01049e+02   -2.80661e+01    4.67538e-06

           Step           Time
        1295000     2590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43637e+03    2.60654e+04    1.77695e+04    1.66446e+03   -4.23823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10027e+03    1.50397e+05    7.96542e+05   -4.44180e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19556e+04   -4.77831e+06    9.34125e+05   -3.84418e+06   -3.83623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.01521e+02   -4.78203e+00    4.68947e-06

           Step           Time
        1300000     2600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59537e+03    2.56266e+04    1.80411e+04    1.67746e+03   -4.25603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00367e+03    1.50355e+05    7.95085e+05   -4.43677e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22865e+04   -4.77439e+06    9.34587e+05   -3.83981e+06   -3.83630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.01065e+02   -6.56433e+01    4.72680e-06

           Step           Time
        1305000     2610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54892e+03    2.58232e+04    1.77325e+04    1.68915e+03   -4.26261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24044e+03    1.50759e+05    7.91793e+05   -4.44201e+04   -5.76557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18055e+04   -4.77686e+06    9.35028e+05   -3.84184e+06   -3.83623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.01539e+02   -5.45819e+01    4.77182e-06

           Step           Time
        1310000     2620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42416e+03    2.63026e+04    1.78475e+04    1.56285e+03   -4.23758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22684e+03    1.50495e+05    7.99974e+05   -4.44518e+04   -5.77638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21543e+04   -4.77908e+06    9.36477e+05   -3.84260e+06   -3.83621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01827e+02    6.47167e+01    4.71548e-06

           Step           Time
        1315000     2630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46346e+03    2.62270e+04    1.77869e+04    1.58262e+03   -4.14068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08341e+03    1.50545e+05    7.96722e+05   -4.43804e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21475e+04   -4.77633e+06    9.38525e+05   -3.83781e+06   -3.83617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.01180e+02   -4.66409e+00    4.67527e-06

           Step           Time
        1320000     2640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47089e+03    2.58211e+04    1.78018e+04    1.59447e+03   -4.23312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97223e+03    1.50983e+05    7.94509e+05   -4.43922e+04   -5.76902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22232e+04   -4.77726e+06    9.35159e+05   -3.84210e+06   -3.83613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.01286e+02   -4.46684e+01    4.85531e-06

           Step           Time
        1325000     2650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45846e+03    2.60618e+04    1.76322e+04    1.66024e+03   -4.13227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22839e+03    1.50685e+05    7.96469e+05   -4.44068e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24292e+04   -4.77391e+06    9.37416e+05   -3.83649e+06   -3.83608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.01419e+02    4.76043e+01    4.86202e-06

           Step           Time
        1330000     2660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62584e+03    2.59290e+04    1.80295e+04    1.64190e+03   -4.19639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99420e+03    1.50966e+05    8.01503e+05   -4.44158e+04   -5.77879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20153e+04   -4.77969e+06    9.34778e+05   -3.84492e+06   -3.83609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.01500e+02    2.56015e+01    4.70830e-06

           Step           Time
        1335000     2670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42602e+03    2.54243e+04    1.78595e+04    1.63685e+03   -4.14593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98126e+03    1.50809e+05    7.99767e+05   -4.44016e+04   -5.77312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21530e+04   -4.77661e+06    9.33251e+05   -3.84335e+06   -3.83606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11854e+02   -2.01372e+02    3.36016e+01    4.80494e-06

           Step           Time
        1340000     2680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48680e+03    2.59326e+04    1.77937e+04    1.65958e+03   -4.25769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04843e+03    1.50138e+05    7.94731e+05   -4.43625e+04   -5.76555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23508e+04   -4.77403e+06    9.37122e+05   -3.83691e+06   -3.83603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.01018e+02   -2.64390e+01    4.76709e-06

Writing checkpoint, step 1342300 at Sun Mar 24 04:51:56 2024


           Step           Time
        1345000     2690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28330e+03    2.59147e+04    1.77729e+04    1.70002e+03   -4.17043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28187e+03    1.50065e+05    7.98972e+05   -4.43854e+04   -5.77287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20429e+04   -4.77740e+06    9.38179e+05   -3.83922e+06   -3.83598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.01225e+02    2.33663e+01    4.80539e-06

           Step           Time
        1350000     2700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36297e+03    2.60428e+04    1.78564e+04    1.64316e+03   -4.26228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12603e+03    1.50718e+05    7.93085e+05   -4.43519e+04   -5.76351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22559e+04   -4.77304e+06    9.37437e+05   -3.83560e+06   -3.83605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.00922e+02   -6.93335e+01    4.78883e-06

           Step           Time
        1355000     2710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37060e+03    2.61485e+04    1.77157e+04    1.58578e+03   -4.27427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15803e+03    1.51107e+05    7.99805e+05   -4.43695e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24124e+04   -4.77510e+06    9.39152e+05   -3.83595e+06   -3.83598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13826e+02   -2.01081e+02    3.63741e+01    4.77916e-06

           Step           Time
        1360000     2720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50072e+03    2.57116e+04    1.78451e+04    1.65217e+03   -4.22185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13074e+03    1.50668e+05    7.93440e+05   -4.43853e+04   -5.76623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22676e+04   -4.77562e+06    9.35924e+05   -3.83969e+06   -3.83602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01225e+02   -2.09676e+01    4.73838e-06

           Step           Time
        1365000     2730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60391e+03    2.58092e+04    1.77054e+04    1.69179e+03   -4.25627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08373e+03    1.50610e+05    7.92444e+05   -4.44370e+04   -5.76534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22378e+04   -4.77585e+06    9.38027e+05   -3.83782e+06   -3.83590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.01693e+02   -4.16087e+01    4.72621e-06

           Step           Time
        1370000     2740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31964e+03    2.59616e+04    1.78636e+04    1.54182e+03   -4.16511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18163e+03    1.50337e+05    7.95810e+05   -4.44376e+04   -5.76895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23270e+04   -4.77621e+06    9.36378e+05   -3.83984e+06   -3.83599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.01698e+02   -1.17871e+01    4.82630e-06

           Step           Time
        1375000     2750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77541e+03    2.57600e+04    1.80380e+04    1.66708e+03   -4.25783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12892e+03    1.49806e+05    7.92714e+05   -4.44245e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21284e+04   -4.77895e+06    9.36718e+05   -3.84223e+06   -3.83593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.01579e+02   -9.46229e+01    4.65113e-06

           Step           Time
        1380000     2760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47768e+03    2.61247e+04    1.79141e+04    1.60008e+03   -4.27279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98524e+03    1.49931e+05    7.96228e+05   -4.43832e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24166e+04   -4.77656e+06    9.35719e+05   -3.84084e+06   -3.83592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.01205e+02   -3.21752e+01    4.73316e-06

           Step           Time
        1385000     2770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60504e+03    2.55861e+04    1.77343e+04    1.63479e+03   -4.33018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16765e+03    1.49638e+05    8.00554e+05   -4.44882e+04   -5.77815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20825e+04   -4.78196e+06    9.34777e+05   -3.84719e+06   -3.83588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.02157e+02    3.94218e+01    4.82820e-06

           Step           Time
        1390000     2780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66913e+03    2.61410e+04    1.78427e+04    1.64737e+03   -4.21896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01725e+03    1.50035e+05    7.93980e+05   -4.44554e+04   -5.76581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77499e+06    9.38330e+05   -3.83666e+06   -3.83586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.01860e+02   -2.77752e+01    4.83750e-06

           Step           Time
        1395000     2790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45922e+03    2.58935e+04    1.80153e+04    1.55457e+03   -4.27982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17980e+03    1.49896e+05    7.97295e+05   -4.44773e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24271e+04   -4.77884e+06    9.34871e+05   -3.84397e+06   -3.83587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.02058e+02    1.79600e+01    4.75734e-06

           Step           Time
        1400000     2800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30711e+03    2.57129e+04    1.77675e+04    1.59340e+03   -4.23391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09135e+03    1.49670e+05    7.94940e+05   -4.43540e+04   -5.76840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24700e+04   -4.77743e+06    9.36609e+05   -3.84082e+06   -3.83588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.00941e+02   -3.68637e+01    4.78111e-06

           Step           Time
        1405000     2810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29892e+03    2.60026e+04    1.79108e+04    1.65251e+03   -4.35516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25627e+03    1.50228e+05    7.91273e+05   -4.44580e+04   -5.76254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20189e+04   -4.77471e+06    9.35366e+05   -3.83934e+06   -3.83586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.01883e+02   -6.82111e+00    4.80372e-06

           Step           Time
        1410000     2820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57494e+03    2.59601e+04    1.79130e+04    1.54162e+03   -4.38399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28094e+03    1.49661e+05    7.94152e+05   -4.43690e+04   -5.76531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77459e+06    9.37548e+05   -3.83704e+06   -3.83581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01077e+02   -3.94870e+01    4.71401e-06

           Step           Time
        1415000     2830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50510e+03    2.58672e+04    1.75588e+04    1.63014e+03   -4.16377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18689e+03    1.50491e+05    7.97846e+05   -4.43976e+04   -5.76627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19662e+04   -4.77178e+06    9.37481e+05   -3.83430e+06   -3.83573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.01335e+02    3.00319e+01    4.67199e-06

           Step           Time
        1420000     2840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37662e+03    2.58803e+04    1.77414e+04    1.52967e+03   -4.28075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98888e+03    1.49710e+05    7.97758e+05   -4.44823e+04   -5.77326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21707e+04   -4.77987e+06    9.34658e+05   -3.84521e+06   -3.83571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.02103e+02    1.01823e+01    4.80654e-06

           Step           Time
        1425000     2850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47628e+03    2.56867e+04    1.76607e+04    1.64711e+03   -4.36727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09862e+03    1.50452e+05    7.99335e+05   -4.43818e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20368e+04   -4.77714e+06    9.35609e+05   -3.84153e+06   -3.83574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.01192e+02    2.14663e+01    4.69680e-06

           Step           Time
        1430000     2860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66457e+03    2.58489e+04    1.78011e+04    1.68218e+03   -4.33053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13557e+03    1.49878e+05    7.98863e+05   -4.44548e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22070e+04   -4.78049e+06    9.38049e+05   -3.84244e+06   -3.83568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01854e+02    2.67209e+01    4.71444e-06

           Step           Time
        1435000     2870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24022e+03    2.56145e+04    1.78556e+04    1.59024e+03   -4.28936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24349e+03    1.50368e+05    7.96673e+05   -4.44656e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21413e+04   -4.77761e+06    9.35188e+05   -3.84242e+06   -3.83566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.01952e+02    4.66982e+01    4.71264e-06

           Step           Time
        1440000     2880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41204e+03    2.60121e+04    1.79939e+04    1.63706e+03   -4.24980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12711e+03    1.50326e+05    7.96357e+05   -4.43498e+04   -5.76608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22380e+04   -4.77258e+06    9.38235e+05   -3.83434e+06   -3.83561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.00903e+02   -1.15762e+01    4.79464e-06

           Step           Time
        1445000     2890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24437e+03    2.59887e+04    1.78101e+04    1.59390e+03   -4.36512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20248e+03    1.49736e+05    7.98269e+05   -4.43881e+04   -5.76998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21504e+04   -4.77574e+06    9.36530e+05   -3.83921e+06   -3.83564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01249e+02    5.52105e+01    4.89663e-06

           Step           Time
        1450000     2900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40324e+03    2.60056e+04    1.79519e+04    1.63406e+03   -4.36716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15874e+03    1.50343e+05    7.95534e+05   -4.44164e+04   -5.76539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21073e+04   -4.77304e+06    9.38232e+05   -3.83480e+06   -3.83565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.01506e+02    1.37952e+01    4.92080e-06

           Step           Time
        1455000     2910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29064e+03    2.55188e+04    1.78471e+04    1.62102e+03   -4.20470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12482e+03    1.50094e+05    7.96480e+05   -4.43859e+04   -5.77428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20609e+04   -4.78183e+06    9.37106e+05   -3.84472e+06   -3.83561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.01230e+02   -3.84943e+01    4.71024e-06

           Step           Time
        1460000     2920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64352e+03    2.58770e+04    1.78363e+04    1.57042e+03   -4.19575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02028e+03    1.50081e+05    7.96774e+05   -4.44076e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24299e+04   -4.77482e+06    9.35855e+05   -3.83897e+06   -3.83551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.01426e+02   -2.54217e+01    4.84368e-06

           Step           Time
        1465000     2930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21939e+03    2.65266e+04    1.77149e+04    1.62094e+03   -4.26366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16689e+03    1.49834e+05    7.96333e+05   -4.44323e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23899e+04   -4.77403e+06    9.34909e+05   -3.83912e+06   -3.83552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12408e+02   -2.01650e+02    2.96747e+01    4.83328e-06

           Step           Time
        1470000     2940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30481e+03    2.62835e+04    1.76054e+04    1.57232e+03   -4.31905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11226e+03    1.50306e+05    7.96003e+05   -4.44207e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21572e+04   -4.77602e+06    9.33037e+05   -3.84298e+06   -3.83550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11782e+02   -2.01545e+02    8.07632e+00    4.89209e-06

           Step           Time
        1475000     2950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34670e+03    2.61511e+04    1.78608e+04    1.68248e+03   -4.27552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13069e+03    1.50342e+05    7.97446e+05   -4.43947e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24906e+04   -4.77509e+06    9.34453e+05   -3.84064e+06   -3.83540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.01309e+02    3.14359e+01    4.77278e-06

           Step           Time
        1480000     2960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42386e+03    2.61797e+04    1.78174e+04    1.55126e+03   -4.21727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14937e+03    1.50354e+05    7.94803e+05   -4.43404e+04   -5.76471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23211e+04   -4.77267e+06    9.36656e+05   -3.83601e+06   -3.83551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.00818e+02   -1.56669e+01    4.77298e-06

           Step           Time
        1485000     2970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62193e+03    2.58040e+04    1.78430e+04    1.65592e+03   -4.39210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04074e+03    1.50089e+05    7.98299e+05   -4.43553e+04   -5.77470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22049e+04   -4.77989e+06    9.36608e+05   -3.84328e+06   -3.83547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.00952e+02   -3.02867e+01    4.72907e-06

           Step           Time
        1490000     2980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46414e+03    2.66343e+04    1.78526e+04    1.67463e+03   -4.38612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14490e+03    1.50019e+05    8.02936e+05   -4.44836e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20632e+04   -4.77440e+06    9.37787e+05   -3.83662e+06   -3.83538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.02115e+02    1.36072e+02    4.91491e-06

           Step           Time
        1495000     2990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29744e+03    2.57734e+04    1.79558e+04    1.62498e+03   -4.35179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23554e+03    1.50722e+05    7.98065e+05   -4.44590e+04   -5.77463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24556e+04   -4.77931e+06    9.39532e+05   -3.83978e+06   -3.83543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.01892e+02    3.23252e+01    4.76846e-06

           Step           Time
        1500000     3000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47663e+03    2.62124e+04    1.77086e+04    1.62370e+03   -4.34973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99111e+03    1.50197e+05    7.94022e+05   -4.43575e+04   -5.76398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22642e+04   -4.77320e+06    9.38923e+05   -3.83427e+06   -3.83540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.00972e+02   -3.29154e+01    4.74018e-06

           Step           Time
        1505000     3010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30325e+03    2.61448e+04    1.79753e+04    1.63944e+03   -4.25419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18617e+03    1.50521e+05    7.94795e+05   -4.44583e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22828e+04   -4.77622e+06    9.40681e+05   -3.83554e+06   -3.83538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14337e+02   -2.01886e+02    1.75227e+01    4.88427e-06

           Step           Time
        1510000     3020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56194e+03    2.54786e+04    1.78124e+04    1.61669e+03   -4.33203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96359e+03    1.50567e+05    7.92573e+05   -4.43602e+04   -5.76659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23265e+04   -4.77738e+06    9.34783e+05   -3.84260e+06   -3.83535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.00997e+02   -1.24447e+02    4.93056e-06

           Step           Time
        1515000     3030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76525e+03    2.59827e+04    1.78386e+04    1.54514e+03   -4.24898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29303e+03    1.50699e+05    7.94296e+05   -4.43810e+04   -5.76759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22783e+04   -4.77552e+06    9.38260e+05   -3.83726e+06   -3.83529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.01185e+02   -2.98187e+01    4.78227e-06

           Step           Time
        1520000     3040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57753e+03    2.57795e+04    1.76694e+04    1.48886e+03   -4.18750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08840e+03    1.50802e+05    7.93353e+05   -4.43923e+04   -5.76601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19440e+04   -4.77589e+06    9.35014e+05   -3.84088e+06   -3.83531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.01287e+02   -5.30002e+01    4.76947e-06

           Step           Time
        1525000     3050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38649e+03    2.61635e+04    1.78191e+04    1.54512e+03   -4.21769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31257e+03    1.50697e+05    7.97712e+05   -4.44165e+04   -5.77533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23029e+04   -4.78003e+06    9.36673e+05   -3.84335e+06   -3.83524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.01507e+02    2.54258e+01    4.82775e-06

           Step           Time
        1530000     3060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48048e+03    2.64585e+04    1.79068e+04    1.62824e+03   -4.35200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08902e+03    1.49999e+05    7.95092e+05   -4.44271e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22016e+04   -4.77673e+06    9.33975e+05   -3.84276e+06   -3.83524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.01602e+02   -1.31480e+01    4.65732e-06

Writing checkpoint, step 1531900 at Sun Mar 24 05:06:56 2024


           Step           Time
        1535000     3070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56651e+03    2.60768e+04    1.77192e+04    1.56152e+03   -4.28239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15852e+03    1.50451e+05    7.96508e+05   -4.44578e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17055e+04   -4.77770e+06    9.37325e+05   -3.84038e+06   -3.83525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01881e+02    1.82733e+01    4.81995e-06

           Step           Time
        1540000     3080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53829e+03    2.55103e+04    1.78934e+04    1.64874e+03   -4.28753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12188e+03    1.50144e+05    7.95372e+05   -4.43969e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24515e+04   -4.77662e+06    9.35273e+05   -3.84135e+06   -3.83526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.01329e+02   -1.80201e+01    4.65866e-06

           Step           Time
        1545000     3090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33286e+03    2.63681e+04    1.79748e+04    1.61657e+03   -4.23456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08071e+03    1.49486e+05    7.96255e+05   -4.43923e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23848e+04   -4.77602e+06    9.36333e+05   -3.83969e+06   -3.83520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.01287e+02   -1.13685e+01    4.81094e-06

           Step           Time
        1550000     3100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41464e+03    2.61846e+04    1.79278e+04    1.63589e+03   -4.31912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11460e+03    1.50108e+05    7.93695e+05   -4.43474e+04   -5.76388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22507e+04   -4.77322e+06    9.35982e+05   -3.83724e+06   -3.83522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.00881e+02   -4.56281e+01    4.70442e-06

           Step           Time
        1555000     3110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65512e+03    2.65287e+04    1.81474e+04    1.59293e+03   -4.35652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10926e+03    1.49871e+05    7.94376e+05   -4.44662e+04   -5.76596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20236e+04   -4.77448e+06    9.38495e+05   -3.83599e+06   -3.83518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.01957e+02    7.07399e+00    4.54234e-06

           Step           Time
        1560000     3120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29416e+03    2.60767e+04    1.78241e+04    1.70950e+03   -4.26740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07058e+03    1.49854e+05    7.98109e+05   -4.44131e+04   -5.77111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20828e+04   -4.77677e+06    9.36184e+05   -3.84058e+06   -3.83518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.01475e+02    3.30888e+01    4.63578e-06

           Step           Time
        1565000     3130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68835e+03    2.61315e+04    1.77982e+04    1.58261e+03   -4.32955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09779e+03    1.50686e+05    7.99062e+05   -4.44026e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19687e+04   -4.77388e+06    9.35781e+05   -3.83810e+06   -3.83506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.01380e+02    4.14753e+01    4.82042e-06

           Step           Time
        1570000     3140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78816e+03    2.60709e+04    1.79681e+04    1.59463e+03   -4.46237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10904e+03    1.49705e+05    7.98027e+05   -4.44008e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20869e+04   -4.77703e+06    9.37137e+05   -3.83990e+06   -3.83509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.01364e+02   -1.26680e+01    4.73307e-06

           Step           Time
        1575000     3150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21035e+03    2.60626e+04    1.78107e+04    1.64337e+03   -4.28102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23462e+03    1.50466e+05    7.92159e+05   -4.44067e+04   -5.76377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22933e+04   -4.77457e+06    9.36403e+05   -3.83817e+06   -3.83509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.01418e+02   -1.12736e+01    4.82384e-06

           Step           Time
        1580000     3160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15544e+03    2.60447e+04    1.78712e+04    1.64169e+03   -4.25615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22228e+03    1.50053e+05    7.97926e+05   -4.43905e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19802e+04   -4.77733e+06    9.36373e+05   -3.84096e+06   -3.83500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01272e+02    1.03849e+01    4.74502e-06

           Step           Time
        1585000     3170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35625e+03    2.60053e+04    1.75236e+04    1.54411e+03   -4.20099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27174e+03    1.50272e+05    7.97064e+05   -4.43897e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24237e+04   -4.77444e+06    9.37694e+05   -3.83675e+06   -3.83505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01264e+02    3.14746e+01    4.74776e-06

           Step           Time
        1590000     3180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66340e+03    2.59982e+04    1.79893e+04    1.58244e+03   -4.30629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23094e+03    1.50482e+05    7.94619e+05   -4.44332e+04   -5.76602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21512e+04   -4.77404e+06    9.37081e+05   -3.83696e+06   -3.83503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01658e+02   -8.76871e+00    4.72855e-06

           Step           Time
        1595000     3190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64680e+03    2.56693e+04    1.81029e+04    1.54827e+03   -4.30623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09799e+03    1.49962e+05    7.98664e+05   -4.43812e+04   -5.77277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20508e+04   -4.77771e+06    9.35187e+05   -3.84252e+06   -3.83495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.01187e+02    2.70404e+01    4.73257e-06

           Step           Time
        1600000     3200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72508e+03    2.58170e+04    1.76631e+04    1.61493e+03   -4.18171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03311e+03    1.50186e+05    7.97395e+05   -4.43887e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22360e+04   -4.77477e+06    9.34959e+05   -3.83982e+06   -3.83496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.01255e+02   -2.37113e+01    4.68320e-06

           Step           Time
        1605000     3210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69760e+03    2.60538e+04    1.79626e+04    1.54645e+03   -4.36146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97383e+03    1.49858e+05    7.95372e+05   -4.43798e+04   -5.76784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22282e+04   -4.77589e+06    9.34962e+05   -3.84093e+06   -3.83500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.01174e+02   -3.51980e+01    4.73386e-06

           Step           Time
        1610000     3220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32081e+03    2.56364e+04    1.77674e+04    1.58807e+03   -4.30116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22847e+03    1.50118e+05    7.96172e+05   -4.43407e+04   -5.76430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22935e+04   -4.77182e+06    9.32388e+05   -3.83943e+06   -3.83495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11565e+02   -2.00821e+02    6.74518e+00    4.83090e-06

           Step           Time
        1615000     3230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46362e+03    2.65456e+04    1.80063e+04    1.59933e+03   -4.28869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10805e+03    1.49565e+05    7.91701e+05   -4.43843e+04   -5.76463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21528e+04   -4.77616e+06    9.35182e+05   -3.84098e+06   -3.83490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.01215e+02   -8.44261e+01    4.76031e-06

           Step           Time
        1620000     3240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48400e+03    2.63972e+04    1.77169e+04    1.69124e+03   -4.33319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10511e+03    1.49561e+05    7.98642e+05   -4.43683e+04   -5.77219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24213e+04   -4.77687e+06    9.36541e+05   -3.84033e+06   -3.83488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.01070e+02    3.01045e+01    4.82709e-06

           Step           Time
        1625000     3250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35699e+03    2.55667e+04    1.78824e+04    1.59141e+03   -4.28323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18670e+03    1.51130e+05    7.98143e+05   -4.44201e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22742e+04   -4.77583e+06    9.36426e+05   -3.83940e+06   -3.83500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.01540e+02    2.69123e+01    4.76671e-06

           Step           Time
        1630000     3260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63307e+03    2.63309e+04    1.77321e+04    1.59328e+03   -4.15147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09574e+03    1.50058e+05    7.97688e+05   -4.43822e+04   -5.76855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22593e+04   -4.77369e+06    9.36673e+05   -3.83702e+06   -3.83486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.01196e+02    5.09161e+00    4.80511e-06

           Step           Time
        1635000     3270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42735e+03    2.58918e+04    1.80907e+04    1.59566e+03   -4.34830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09039e+03    1.50223e+05    7.99212e+05   -4.43994e+04   -5.77580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19991e+04   -4.78002e+06    9.37587e+05   -3.84243e+06   -3.83486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.01352e+02    1.07486e+01    4.88412e-06

           Step           Time
        1640000     3280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49459e+03    2.59877e+04    1.78180e+04    1.62410e+03   -4.23502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24091e+03    1.50650e+05    7.97598e+05   -4.43984e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22619e+04   -4.77674e+06    9.38552e+05   -3.83818e+06   -3.83484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.01343e+02   -6.51199e+00    4.90892e-06

           Step           Time
        1645000     3290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57718e+03    2.59499e+04    1.76987e+04    1.64071e+03   -4.43874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04080e+03    1.50181e+05    7.95238e+05   -4.44099e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19529e+04   -4.77524e+06    9.36836e+05   -3.83840e+06   -3.83486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.01447e+02   -3.91432e+01    4.77020e-06

           Step           Time
        1650000     3300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58251e+03    2.59281e+04    1.77390e+04    1.72226e+03   -4.25532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13753e+03    1.50243e+05    7.98847e+05   -4.44600e+04   -5.77490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18256e+04   -4.77959e+06    9.36119e+05   -3.84347e+06   -3.83476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01901e+02    1.76829e+01    4.68909e-06

           Step           Time
        1655000     3310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56398e+03    2.60906e+04    1.78909e+04    1.65473e+03   -4.21703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18750e+03    1.50032e+05    7.97453e+05   -4.43975e+04   -5.76938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22821e+04   -4.77484e+06    9.37908e+05   -3.83693e+06   -3.83481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.01335e+02    3.99263e+01    4.70803e-06

           Step           Time
        1660000     3320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44054e+03    2.60945e+04    1.77430e+04    1.60042e+03   -4.31615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16442e+03    1.50011e+05    7.98004e+05   -4.44451e+04   -5.77484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22454e+04   -4.78030e+06    9.35839e+05   -3.84446e+06   -3.83479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01766e+02    2.23552e+01    4.79249e-06

           Step           Time
        1665000     3330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43231e+03    2.57458e+04    1.79635e+04    1.60101e+03   -4.23581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12475e+03    1.50446e+05    7.98129e+05   -4.44175e+04   -5.77419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17810e+04   -4.77962e+06    9.35854e+05   -3.84376e+06   -3.83479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.01516e+02   -2.22742e+01    4.84429e-06

           Step           Time
        1670000     3340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59575e+03    2.60995e+04    1.78488e+04    1.73060e+03   -4.17979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05958e+03    1.50582e+05    7.93809e+05   -4.44193e+04   -5.76234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19470e+04   -4.77127e+06    9.36691e+05   -3.83458e+06   -3.83473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.01532e+02   -1.83922e+01    4.84174e-06

           Step           Time
        1675000     3350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71920e+03    2.62177e+04    1.76969e+04    1.61789e+03   -4.20119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09659e+03    1.50180e+05    7.98734e+05   -4.44004e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21464e+04   -4.77556e+06    9.35737e+05   -3.83983e+06   -3.83464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.01361e+02    2.90216e+01    4.77924e-06

           Step           Time
        1680000     3360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11906e+03    2.61343e+04    1.78309e+04    1.58032e+03   -4.12215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09542e+03    1.51193e+05    7.97953e+05   -4.45248e+04   -5.77610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20280e+04   -4.78082e+06    9.37903e+05   -3.84291e+06   -3.83466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.02489e+02    6.72005e+01    4.75497e-06

           Step           Time
        1685000     3370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11896e+03    2.62265e+04    1.77993e+04    1.64727e+03   -4.38796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10994e+03    1.50830e+05    7.95177e+05   -4.44949e+04   -5.76771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21727e+04   -4.77551e+06    9.38265e+05   -3.83724e+06   -3.83471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.02218e+02    4.52210e+01    4.87318e-06

           Step           Time
        1690000     3380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44731e+03    2.56991e+04    1.78400e+04    1.64275e+03   -4.30514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08217e+03    1.50398e+05    7.98777e+05   -4.44283e+04   -5.77214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22975e+04   -4.77668e+06    9.34884e+05   -3.84180e+06   -3.83466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.01614e+02    2.01284e+01    4.82235e-06

           Step           Time
        1695000     3390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64504e+03    2.61527e+04    1.77054e+04    1.56080e+03   -4.26057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06092e+03    1.50724e+05    7.96769e+05   -4.44236e+04   -5.77192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23726e+04   -4.77761e+06    9.35299e+05   -3.84231e+06   -3.83453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.01571e+02   -1.21622e+01    4.78803e-06

           Step           Time
        1700000     3400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60821e+03    2.65175e+04    1.79579e+04    1.60143e+03   -4.30220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05314e+03    1.50586e+05    7.97929e+05   -4.44513e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20821e+04   -4.77500e+06    9.38242e+05   -3.83676e+06   -3.83452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.01822e+02    6.38405e+00    4.78300e-06

           Step           Time
        1705000     3410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60401e+03    2.55983e+04    1.76849e+04    1.62848e+03   -4.35090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06045e+03    1.51041e+05    7.96175e+05   -4.44421e+04   -5.77411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22232e+04   -4.78088e+06    9.35043e+05   -3.84584e+06   -3.83457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.01739e+02   -1.49156e+01    4.84620e-06

           Step           Time
        1710000     3420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27397e+03    2.61276e+04    1.76776e+04    1.61008e+03   -4.51738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17785e+03    1.51072e+05    8.01546e+05   -4.44475e+04   -5.77831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22401e+04   -4.77955e+06    9.36874e+05   -3.84268e+06   -3.83458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.01788e+02    9.61846e+01    4.90204e-06

           Step           Time
        1715000     3430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64958e+03    2.52774e+04    1.77677e+04    1.50502e+03   -4.29780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13042e+03    1.49996e+05    7.98085e+05   -4.44544e+04   -5.77795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22101e+04   -4.78408e+06    9.36025e+05   -3.84805e+06   -3.83454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.01850e+02    6.76826e+00    4.85723e-06

           Step           Time
        1720000     3440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29215e+03    2.57383e+04    1.79529e+04    1.65346e+03   -4.49370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13520e+03    1.50801e+05    7.98320e+05   -4.45190e+04   -5.77522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21159e+04   -4.78022e+06    9.36547e+05   -3.84368e+06   -3.83458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.02437e+02    3.65491e+01    4.95060e-06

           Step           Time
        1725000     3450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29229e+03    2.61148e+04    1.78452e+04    1.56286e+03   -4.30041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23664e+03    1.50868e+05    7.95628e+05   -4.44191e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20773e+04   -4.77742e+06    9.37076e+05   -3.84034e+06   -3.83451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01531e+02    1.88291e+01    4.90985e-06

Writing checkpoint, step 1725900 at Sun Mar 24 05:21:56 2024


           Step           Time
        1730000     3460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25633e+03    2.56419e+04    1.78702e+04    1.62251e+03   -4.31693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31560e+03    1.51047e+05    7.98342e+05   -4.43475e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19379e+04   -4.77843e+06    9.39097e+05   -3.83934e+06   -3.83454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.00882e+02    1.85912e+01    4.82804e-06

           Step           Time
        1735000     3470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44437e+03    2.60874e+04    1.78936e+04    1.60790e+03   -4.44909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22181e+03    1.50892e+05    7.98117e+05   -4.43719e+04   -5.77513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20125e+04   -4.77967e+06    9.34632e+05   -3.84504e+06   -3.83446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.01103e+02    1.24400e+01    4.74516e-06

           Step           Time
        1740000     3480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56872e+03    2.59241e+04    1.78556e+04    1.56999e+03   -4.24623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25905e+03    1.50294e+05    7.97214e+05   -4.44097e+04   -5.76747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23575e+04   -4.77308e+06    9.36913e+05   -3.83617e+06   -3.83443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.01445e+02    3.26121e+01    4.79806e-06

           Step           Time
        1745000     3490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58743e+03    2.57525e+04    1.77653e+04    1.58427e+03   -4.38829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19235e+03    1.50423e+05    7.94527e+05   -4.43708e+04   -5.76590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23233e+04   -4.77451e+06    9.37493e+05   -3.83701e+06   -3.83448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.01093e+02   -3.48489e+01    4.92880e-06

           Step           Time
        1750000     3500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49761e+03    2.58602e+04    1.76558e+04    1.66674e+03   -4.41296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12701e+03    1.50628e+05    7.98246e+05   -4.44466e+04   -5.77496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21130e+04   -4.78002e+06    9.36111e+05   -3.84391e+06   -3.83441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.01780e+02    1.80280e+01    4.89746e-06

           Step           Time
        1755000     3510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53529e+03    2.60611e+04    1.79536e+04    1.67045e+03   -4.40229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11109e+03    1.50435e+05    7.96254e+05   -4.44457e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21373e+04   -4.77744e+06    9.37712e+05   -3.83972e+06   -3.83436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.01771e+02   -4.49306e+00    4.91285e-06

           Step           Time
        1760000     3520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18897e+03    2.58949e+04    1.79922e+04    1.54549e+03   -4.28668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32664e+03    1.50230e+05    7.99904e+05   -4.44118e+04   -5.77438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22399e+04   -4.77776e+06    9.36372e+05   -3.84139e+06   -3.83440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01464e+02    6.41491e+01    5.10656e-06

           Step           Time
        1765000     3530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52657e+03    2.60618e+04    1.80348e+04    1.68007e+03   -4.24609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11025e+03    1.49927e+05    7.96000e+05   -4.44300e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20891e+04   -4.77897e+06    9.36216e+05   -3.84276e+06   -3.83440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01629e+02   -8.88029e+00    4.83993e-06

           Step           Time
        1770000     3540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23842e+03    2.60529e+04    1.77943e+04    1.67280e+03   -4.29753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02240e+03    1.50115e+05    7.97304e+05   -4.44013e+04   -5.77207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20462e+04   -4.77852e+06    9.36582e+05   -3.84194e+06   -3.83440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01369e+02   -1.80243e+01    5.01227e-06

           Step           Time
        1775000     3550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56854e+03    2.59578e+04    1.78359e+04    1.63499e+03   -4.19922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13751e+03    1.50304e+05    7.99187e+05   -4.43764e+04   -5.77519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19925e+04   -4.77915e+06    9.37936e+05   -3.84121e+06   -3.83433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.01143e+02    6.03555e+00    4.77976e-06

           Step           Time
        1780000     3560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42733e+03    2.55870e+04    1.77550e+04    1.64985e+03   -4.31667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34898e+03    1.50895e+05    7.96374e+05   -4.43969e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21736e+04   -4.77652e+06    9.33936e+05   -3.84258e+06   -3.83429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.01329e+02    3.04937e+01    4.90177e-06

           Step           Time
        1785000     3570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33323e+03    2.60297e+04    1.79559e+04    1.71698e+03   -4.35686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25666e+03    1.50447e+05    7.96193e+05   -4.43566e+04   -5.76462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22583e+04   -4.77114e+06    9.35177e+05   -3.83596e+06   -3.83429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.00964e+02    2.95981e+01    4.82580e-06

           Step           Time
        1790000     3580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35268e+03    2.57127e+04    1.80450e+04    1.57627e+03   -4.30475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20529e+03    1.50300e+05    7.93753e+05   -4.43750e+04   -5.76931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17977e+04   -4.77924e+06    9.35550e+05   -3.84369e+06   -3.83434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.01131e+02   -7.96232e+01    4.92723e-06

           Step           Time
        1795000     3590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51145e+03    2.64516e+04    1.78765e+04    1.61323e+03   -4.37523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92162e+03    1.50160e+05    7.96444e+05   -4.44540e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23095e+04   -4.77561e+06    9.37629e+05   -3.83798e+06   -3.83423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.01847e+02   -8.62154e+00    4.97197e-06

           Step           Time
        1800000     3600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54054e+03    2.62733e+04    1.77386e+04    1.53101e+03   -4.36182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13777e+03    1.50090e+05    7.95934e+05   -4.44107e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22367e+04   -4.77634e+06    9.36050e+05   -3.84029e+06   -3.83419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.01454e+02   -2.36581e+01    4.90202e-06

           Step           Time
        1805000     3610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42910e+03    2.57963e+04    1.78587e+04    1.60434e+03   -4.22148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20575e+03    1.50570e+05    8.00444e+05   -4.44489e+04   -5.77473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18727e+04   -4.77762e+06    9.38398e+05   -3.83922e+06   -3.83424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01800e+02    8.33687e+01    4.85515e-06

           Step           Time
        1810000     3620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60333e+03    2.56348e+04    1.77814e+04    1.53209e+03   -4.24852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00851e+03    1.50736e+05    8.00474e+05   -4.44283e+04   -5.77436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22366e+04   -4.77703e+06    9.35507e+05   -3.84152e+06   -3.83421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.01614e+02    3.73450e+01    4.99457e-06

           Step           Time
        1815000     3630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16703e+03    2.60614e+04    1.76949e+04    1.58413e+03   -4.21173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25400e+03    1.51060e+05    7.97648e+05   -4.44037e+04   -5.77012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18440e+04   -4.77542e+06    9.35132e+05   -3.84029e+06   -3.83416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.01391e+02    3.37548e+01    4.89892e-06

           Step           Time
        1820000     3640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56394e+03    2.60523e+04    1.73990e+04    1.61427e+03   -3.95278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06907e+03    1.50806e+05    8.00160e+05   -4.44034e+04   -5.77364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22284e+04   -4.77610e+06    9.39305e+05   -3.83680e+06   -3.83412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13877e+02   -2.01388e+02    3.91732e+01    4.89832e-06

           Step           Time
        1825000     3650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37530e+03    2.58691e+04    1.78581e+04    1.66056e+03   -4.28572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13293e+03    1.50827e+05    7.95763e+05   -4.43564e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23152e+04   -4.77446e+06    9.38955e+05   -3.83550e+06   -3.83410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.00963e+02   -1.61258e+01    4.90044e-06

           Step           Time
        1830000     3660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56958e+03    2.56656e+04    1.77809e+04    1.62800e+03   -4.25247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04225e+03    1.50297e+05    8.01836e+05   -4.44335e+04   -5.78139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22267e+04   -4.78303e+06    9.37258e+05   -3.84578e+06   -3.83410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01661e+02    3.08164e+01    4.77467e-06

           Step           Time
        1835000     3670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49942e+03    2.60647e+04    1.79336e+04    1.64959e+03   -4.31016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08914e+03    1.50079e+05    7.94970e+05   -4.44693e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23653e+04   -4.77540e+06    9.35661e+05   -3.83974e+06   -3.83404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.01986e+02    1.37033e+00    4.93896e-06

           Step           Time
        1840000     3680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36011e+03    2.61815e+04    1.78766e+04    1.55010e+03   -4.29529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10930e+03    1.49940e+05    7.96426e+05   -4.44373e+04   -5.77104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19382e+04   -4.77839e+06    9.34594e+05   -3.84380e+06   -3.83408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.01695e+02   -2.25907e+01    4.78727e-06

           Step           Time
        1845000     3690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59656e+03    2.57485e+04    1.77240e+04    1.54820e+03   -4.33232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22501e+03    1.50105e+05    7.97363e+05   -4.44342e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22623e+04   -4.78051e+06    9.35704e+05   -3.84481e+06   -3.83407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.01667e+02   -4.15092e+01    4.82800e-06

           Step           Time
        1850000     3700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48727e+03    2.58510e+04    1.77442e+04    1.51599e+03   -4.40759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13869e+03    1.50273e+05    7.96376e+05   -4.43488e+04   -5.76594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23642e+04   -4.77295e+06    9.36343e+05   -3.83661e+06   -3.83402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.00894e+02    4.25966e+00    5.00607e-06

           Step           Time
        1855000     3710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35737e+03    2.60355e+04    1.78963e+04    1.73429e+03   -4.28378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17322e+03    1.50865e+05    8.01756e+05   -4.44434e+04   -5.77852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22112e+04   -4.77922e+06    9.36817e+05   -3.84240e+06   -3.83394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01750e+02    9.82816e+01    4.74383e-06

           Step           Time
        1860000     3720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25969e+03    2.58076e+04    1.77716e+04    1.67805e+03   -4.29917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27811e+03    1.50570e+05    7.97340e+05   -4.44158e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22029e+04   -4.77963e+06    9.37313e+05   -3.84232e+06   -3.83400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.01501e+02    2.77977e+01    5.04431e-06

           Step           Time
        1865000     3730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71879e+03    2.56608e+04    1.77812e+04    1.48965e+03   -4.42614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01653e+03    1.50112e+05    7.97387e+05   -4.44159e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19326e+04   -4.77752e+06    9.34753e+05   -3.84276e+06   -3.83398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.01501e+02   -1.41712e+01    4.92913e-06

           Step           Time
        1870000     3740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55272e+03    2.56075e+04    1.77166e+04    1.54896e+03   -4.26501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09737e+03    1.50065e+05    7.96156e+05   -4.44045e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19820e+04   -4.78011e+06    9.34374e+05   -3.84574e+06   -3.83395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.01398e+02   -5.23698e+01    4.86705e-06

           Step           Time
        1875000     3750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69125e+03    2.61224e+04    1.79579e+04    1.60866e+03   -4.32972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97122e+03    1.50382e+05    7.96950e+05   -4.44400e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21474e+04   -4.77752e+06    9.38691e+05   -3.83882e+06   -3.83389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.01720e+02    2.75464e+00    4.94607e-06

           Step           Time
        1880000     3760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39396e+03    2.60034e+04    1.79449e+04    1.60520e+03   -4.33362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04425e+03    1.50396e+05    7.97857e+05   -4.43823e+04   -5.77509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21744e+04   -4.78039e+06    9.31920e+05   -3.84847e+06   -3.83387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11409e+02   -2.01197e+02   -2.91194e+01    4.90597e-06

           Step           Time
        1885000     3770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41845e+03    2.63224e+04    1.79127e+04    1.59297e+03   -4.36896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27200e+03    1.49913e+05    7.98105e+05   -4.44036e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19643e+04   -4.77665e+06    9.37716e+05   -3.83893e+06   -3.83388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.01389e+02    2.19918e+01    4.76817e-06

           Step           Time
        1890000     3780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71487e+03    2.61804e+04    1.77701e+04    1.64807e+03   -4.27266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06739e+03    1.50178e+05    7.97486e+05   -4.43681e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22534e+04   -4.77631e+06    9.36504e+05   -3.83980e+06   -3.83386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.01069e+02   -9.09546e-01    4.83243e-06

           Step           Time
        1895000     3790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40699e+03    2.65921e+04    1.78229e+04    1.61535e+03   -4.23558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17762e+03    1.49978e+05    7.94104e+05   -4.43930e+04   -5.76412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24386e+04   -4.77261e+06    9.37229e+05   -3.83538e+06   -3.83386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.01294e+02   -1.67199e+01    4.90176e-06

           Step           Time
        1900000     3800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79064e+03    2.56845e+04    1.78645e+04    1.60653e+03   -4.29623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04966e+03    1.50145e+05    7.97088e+05   -4.44330e+04   -5.77067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23409e+04   -4.77683e+06    9.35332e+05   -3.84150e+06   -3.83381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.01656e+02    1.47914e+01    4.72828e-06

           Step           Time
        1905000     3810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72961e+03    2.61079e+04    1.78203e+04    1.57844e+03   -4.20335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08422e+03    1.49920e+05    7.93178e+05   -4.44426e+04   -5.76562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22148e+04   -4.77564e+06    9.37777e+05   -3.83786e+06   -3.83386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.01743e+02   -4.61081e+01    4.88648e-06

           Step           Time
        1910000     3820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66692e+03    2.57432e+04    1.76192e+04    1.56058e+03   -4.22781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90430e+03    1.50390e+05    7.96690e+05   -4.44034e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25350e+04   -4.77523e+06    9.33609e+05   -3.84162e+06   -3.83379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11973e+02   -2.01388e+02   -3.46100e+01    4.95973e-06

           Step           Time
        1915000     3830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70352e+03    2.56692e+04    1.78848e+04    1.52899e+03   -4.25563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24541e+03    1.49989e+05    7.94815e+05   -4.43894e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20584e+04   -4.77801e+06    9.35512e+05   -3.84250e+06   -3.83374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.01261e+02   -3.73389e+01    5.01449e-06

           Step           Time
        1920000     3840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34297e+03    2.60102e+04    1.78390e+04    1.59099e+03   -4.38853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21874e+03    1.49711e+05    7.98821e+05   -4.44348e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18852e+04   -4.77874e+06    9.36507e+05   -3.84223e+06   -3.83374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.01673e+02    4.17791e+01    4.87741e-06

           Step           Time
        1925000     3850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55505e+03    2.61145e+04    1.78476e+04    1.57813e+03   -4.34101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13612e+03    1.49705e+05    7.94598e+05   -4.44107e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21328e+04   -4.77587e+06    9.36974e+05   -3.83890e+06   -3.83369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.01454e+02   -1.75739e+01    4.85088e-06

Writing checkpoint, step 1926300 at Sun Mar 24 05:36:56 2024


           Step           Time
        1930000     3860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62474e+03    2.57859e+04    1.80486e+04    1.56902e+03   -4.32120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09941e+03    1.50572e+05    7.95139e+05   -4.43461e+04   -5.76520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23688e+04   -4.77266e+06    9.37652e+05   -3.83501e+06   -3.83377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.00869e+02   -3.02809e+01    4.84565e-06

           Step           Time
        1935000     3870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50021e+03    2.58020e+04    1.78986e+04    1.63963e+03   -4.27183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27642e+03    1.50355e+05    7.97279e+05   -4.43829e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21866e+04   -4.77630e+06    9.36709e+05   -3.83959e+06   -3.83364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.01203e+02    1.93718e+01    4.85286e-06

           Step           Time
        1940000     3880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39553e+03    2.59862e+04    1.77297e+04    1.66467e+03   -4.12022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18503e+03    1.50119e+05    8.03327e+05   -4.44122e+04   -5.78137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24923e+04   -4.78100e+06    9.37114e+05   -3.84389e+06   -3.83369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.01468e+02    8.09068e+01    4.95597e-06

           Step           Time
        1945000     3890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52966e+03    2.56782e+04    1.77299e+04    1.64051e+03   -4.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14562e+03    1.49861e+05    7.99280e+05   -4.44241e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22863e+04   -4.77813e+06    9.36993e+05   -3.84113e+06   -3.83366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01575e+02    3.40278e+01    4.86569e-06

           Step           Time
        1950000     3900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35939e+03    2.61559e+04    1.79643e+04    1.58599e+03   -4.35747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11083e+03    1.49977e+05    7.95930e+05   -4.44204e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22575e+04   -4.77507e+06    9.35969e+05   -3.83910e+06   -3.83365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01543e+02    1.76854e+00    4.83373e-06

           Step           Time
        1955000     3910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46980e+03    2.62743e+04    1.78014e+04    1.60387e+03   -4.27190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28963e+03    1.49814e+05    7.93073e+05   -4.44225e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22605e+04   -4.77518e+06    9.38026e+05   -3.83716e+06   -3.83364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.01561e+02   -1.22055e-01    4.94439e-06

           Step           Time
        1960000     3920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99173e+03    2.61699e+04    1.77508e+04    1.53525e+03   -4.24631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00019e+03    1.49684e+05    7.92550e+05   -4.43652e+04   -5.76324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23600e+04   -4.77481e+06    9.35478e+05   -3.83933e+06   -3.83368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01042e+02   -8.24961e+01    4.76237e-06

           Step           Time
        1965000     3930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47354e+03    2.57583e+04    1.78036e+04    1.61513e+03   -4.33632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13161e+03    1.50400e+05    7.94923e+05   -4.44357e+04   -5.77036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20433e+04   -4.77898e+06    9.36293e+05   -3.84269e+06   -3.83356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01681e+02   -3.44453e+01    4.85600e-06

           Step           Time
        1970000     3940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58730e+03    2.62421e+04    1.79954e+04    1.67344e+03   -4.40303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17747e+03    1.50178e+05    7.93156e+05   -4.43663e+04   -5.76266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24093e+04   -4.77201e+06    9.35049e+05   -3.83696e+06   -3.83354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.01052e+02   -5.06716e+01    4.76187e-06

           Step           Time
        1975000     3950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63536e+03    2.60582e+04    1.77901e+04    1.65341e+03   -4.32378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06204e+03    1.49740e+05    7.93850e+05   -4.43281e+04   -5.76423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26209e+04   -4.77347e+06    9.36499e+05   -3.83697e+06   -3.83360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.00707e+02   -8.21331e+01    4.90323e-06

           Step           Time
        1980000     3960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58390e+03    2.59387e+04    1.77983e+04    1.65420e+03   -4.32055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01887e+03    1.50748e+05    8.00138e+05   -4.44430e+04   -5.77354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25502e+04   -4.77587e+06    9.36800e+05   -3.83907e+06   -3.83347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.01747e+02    5.60854e+01    4.92037e-06

           Step           Time
        1985000     3970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25518e+03    2.61255e+04    1.76985e+04    1.66830e+03   -4.28344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09514e+03    1.50562e+05    7.94101e+05   -4.43848e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22931e+04   -4.77641e+06    9.36523e+05   -3.83989e+06   -3.83354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.01219e+02   -3.40504e+01    4.76361e-06

           Step           Time
        1990000     3980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34746e+03    2.62319e+04    1.78940e+04    1.57109e+03   -4.25509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27676e+03    1.50393e+05    7.96341e+05   -4.43696e+04   -5.76772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20013e+04   -4.77428e+06    9.39310e+05   -3.83497e+06   -3.83357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.01082e+02    2.30935e+01    4.80606e-06

           Step           Time
        1995000     3990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59605e+03    2.61972e+04    1.80118e+04    1.61645e+03   -4.43774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14120e+03    1.50044e+05    7.95703e+05   -4.44723e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21359e+04   -4.77820e+06    9.38386e+05   -3.83981e+06   -3.83346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.02013e+02    5.05551e+00    4.80305e-06

           Step           Time
        2000000     4000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57531e+03    2.57151e+04    1.77382e+04    1.52878e+03   -4.18424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24721e+03    1.50222e+05    7.89735e+05   -4.42935e+04   -5.75792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25396e+04   -4.77110e+06    9.35161e+05   -3.83593e+06   -3.83348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.00393e+02   -1.10873e+02    4.93099e-06

           Step           Time
        2005000     4010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45250e+03    2.61959e+04    1.79128e+04    1.58571e+03   -4.29497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14136e+03    1.50162e+05    7.96339e+05   -4.44169e+04   -5.76817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25422e+04   -4.77455e+06    9.35485e+05   -3.83907e+06   -3.83343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.01510e+02   -9.94263e+00    4.83753e-06

           Step           Time
        2010000     4020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96158e+03    2.62282e+04    1.78243e+04    1.63598e+03   -4.20124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16542e+03    1.50501e+05    7.94717e+05   -4.43156e+04   -5.76486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23584e+04   -4.77198e+06    9.34161e+05   -3.83782e+06   -3.83337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.00593e+02   -7.00052e+01    4.84532e-06

           Step           Time
        2015000     4030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39398e+03    2.58661e+04    1.77865e+04    1.71914e+03   -4.38791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36838e+03    1.50029e+05    7.92952e+05   -4.43538e+04   -5.76173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23812e+04   -4.77197e+06    9.36512e+05   -3.83546e+06   -3.83339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.00939e+02   -1.35436e+01    4.75222e-06

           Step           Time
        2020000     4040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24304e+03    2.61101e+04    1.78088e+04    1.54633e+03   -4.19116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27212e+03    1.50028e+05    7.96641e+05   -4.43972e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24680e+04   -4.77658e+06    9.35509e+05   -3.84107e+06   -3.83334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.01332e+02    1.43376e+01    4.81399e-06

           Step           Time
        2025000     4050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61996e+03    2.60488e+04    1.76668e+04    1.58344e+03   -4.42841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10967e+03    1.49913e+05    7.95879e+05   -4.44669e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22501e+04   -4.77697e+06    9.36397e+05   -3.84057e+06   -3.83334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.01964e+02    3.35193e+01    4.83357e-06

           Step           Time
        2030000     4060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73979e+03    2.58851e+04    1.76840e+04    1.55939e+03   -4.40023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96785e+03    1.50102e+05    7.97364e+05   -4.44172e+04   -5.77406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20680e+04   -4.78051e+06    9.36618e+05   -3.84389e+06   -3.83333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.01513e+02   -1.90406e+01    4.75995e-06

           Step           Time
        2035000     4070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22362e+03    2.58429e+04    1.79221e+04    1.62623e+03   -4.29307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24847e+03    1.50164e+05    7.97449e+05   -4.44577e+04   -5.76897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20155e+04   -4.77523e+06    9.39440e+05   -3.83579e+06   -3.83330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.01880e+02    9.35290e+01    4.84309e-06

           Step           Time
        2040000     4080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25738e+03    2.63422e+04    1.76861e+04    1.53958e+03   -4.37046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08801e+03    1.50122e+05    7.98645e+05   -4.44643e+04   -5.77431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21502e+04   -4.77931e+06    9.37350e+05   -3.84196e+06   -3.83322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.01940e+02    3.18446e+01    4.73241e-06

           Step           Time
        2045000     4090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47758e+03    2.59648e+04    1.78270e+04    1.61441e+03   -4.18441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18498e+03    1.49903e+05    7.94694e+05   -4.43846e+04   -5.76604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22860e+04   -4.77466e+06    9.39303e+05   -3.83536e+06   -3.83327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.01218e+02   -2.15341e+01    4.79702e-06

           Step           Time
        2050000     4100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43582e+03    2.58776e+04    1.79455e+04    1.61831e+03   -4.14347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18616e+03    1.50227e+05    7.95417e+05   -4.44167e+04   -5.77265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19661e+04   -4.78054e+06    9.37080e+05   -3.84346e+06   -3.83322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01508e+02   -2.62317e+01    4.78459e-06

           Step           Time
        2055000     4110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38334e+03    2.63966e+04    1.75292e+04    1.53833e+03   -4.28913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08401e+03    1.49936e+05    8.02559e+05   -4.44053e+04   -5.77397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77504e+06    9.32152e+05   -3.84289e+06   -3.83314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11487e+02   -2.01406e+02    1.06322e+02    4.75210e-06

           Step           Time
        2060000     4120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50596e+03    2.66837e+04    1.78860e+04    1.57586e+03   -4.34238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28729e+03    1.49707e+05    7.98490e+05   -4.44302e+04   -5.77084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23989e+04   -4.77508e+06    9.38411e+05   -3.83667e+06   -3.83315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.01631e+02    6.64163e+01    4.92325e-06

           Step           Time
        2065000     4130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61796e+03    2.65997e+04    1.77037e+04    1.66273e+03   -4.26855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08953e+03    1.49731e+05    7.94453e+05   -4.44343e+04   -5.76402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20033e+04   -4.77287e+06    9.40100e+05   -3.83277e+06   -3.83319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14142e+02   -2.01668e+02    9.33467e+00    4.85483e-06

           Step           Time
        2070000     4140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53676e+03    2.61707e+04    1.77888e+04    1.72345e+03   -4.37224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91507e+03    1.49839e+05    7.96189e+05   -4.44238e+04   -5.76903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23311e+04   -4.77633e+06    9.34933e+05   -3.84140e+06   -3.83315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.01573e+02   -3.13758e+01    4.81281e-06

           Step           Time
        2075000     4150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35287e+03    2.56664e+04    1.76220e+04    1.61056e+03   -4.19302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27122e+03    1.50015e+05    7.98555e+05   -4.43427e+04   -5.77389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24532e+04   -4.77888e+06    9.36832e+05   -3.84205e+06   -3.83321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.00839e+02    2.08575e+01    4.85298e-06

           Step           Time
        2080000     4160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33934e+03    2.62822e+04    1.76476e+04    1.58758e+03   -4.25719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21269e+03    1.50109e+05    7.95069e+05   -4.44058e+04   -5.76991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21302e+04   -4.77820e+06    9.36154e+05   -3.84204e+06   -3.83308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.01410e+02   -3.41907e+01    4.69906e-06

           Step           Time
        2085000     4170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67150e+03    2.61906e+04    1.78302e+04    1.71522e+03   -4.29616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08354e+03    1.50171e+05    7.97752e+05   -4.43956e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24816e+04   -4.77547e+06    9.37288e+05   -3.83819e+06   -3.83306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01318e+02    6.52371e+00    4.83258e-06

           Step           Time
        2090000     4180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82175e+03    2.60780e+04    1.76093e+04    1.70742e+03   -4.32116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05169e+03    1.49992e+05    7.96382e+05   -4.44431e+04   -5.77159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21317e+04   -4.77858e+06    9.38668e+05   -3.83991e+06   -3.83310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.01748e+02   -1.65933e+01    4.85722e-06

           Step           Time
        2095000     4190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67414e+03    2.55494e+04    1.76000e+04    1.57014e+03   -4.09093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13874e+03    1.50267e+05    7.95251e+05   -4.44129e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22389e+04   -4.77925e+06    9.36175e+05   -3.84307e+06   -3.83307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.01474e+02   -2.94183e+01    4.72459e-06

           Step           Time
        2100000     4200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39097e+03    2.59456e+04    1.76624e+04    1.60486e+03   -4.30395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10280e+03    1.50238e+05    7.97391e+05   -4.44275e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23394e+04   -4.77752e+06    9.36276e+05   -3.84125e+06   -3.83309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01606e+02    4.11078e+01    4.81394e-06

           Step           Time
        2105000     4210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74986e+03    2.61740e+04    1.76566e+04    1.63147e+03   -4.32637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05892e+03    1.50438e+05    7.96444e+05   -4.44045e+04   -5.77199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23095e+04   -4.77826e+06    9.39632e+05   -3.83862e+06   -3.83304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13986e+02   -2.01398e+02   -3.91250e+01    4.77114e-06

           Step           Time
        2110000     4220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62087e+03    2.63941e+04    1.77175e+04    1.64276e+03   -4.36703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08714e+03    1.49842e+05    7.98642e+05   -4.44625e+04   -5.77160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20780e+04   -4.77640e+06    9.36371e+05   -3.84003e+06   -3.83294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.01924e+02    4.30806e+01    4.68148e-06

           Step           Time
        2115000     4230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63446e+03    2.61756e+04    1.77626e+04    1.63868e+03   -4.11164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19269e+03    1.49799e+05    7.98410e+05   -4.44037e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21996e+04   -4.77626e+06    9.36471e+05   -3.83979e+06   -3.83298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.01391e+02    2.78371e+01    4.67435e-06

           Step           Time
        2120000     4240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62833e+03    2.60694e+04    1.74956e+04    1.58340e+03   -4.22341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10468e+03    1.49810e+05    7.94006e+05   -4.44248e+04   -5.76652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20157e+04   -4.77646e+06    9.36051e+05   -3.84041e+06   -3.83297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.01582e+02   -5.10204e+01    4.80606e-06

Writing checkpoint, step 2122100 at Sun Mar 24 05:51:56 2024


           Step           Time
        2125000     4250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59317e+03    2.60986e+04    1.76009e+04    1.60323e+03   -4.26273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00239e+03    1.49759e+05    7.94706e+05   -4.43630e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23037e+04   -4.77556e+06    9.38779e+05   -3.83678e+06   -3.83298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.01022e+02   -4.97952e+01    4.84769e-06

           Step           Time
        2130000     4260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54387e+03    2.61698e+04    1.76487e+04    1.67575e+03   -4.24122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04605e+03    1.49687e+05    7.97187e+05   -4.44600e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22045e+04   -4.77739e+06    9.34565e+05   -3.84283e+06   -3.83290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.01901e+02   -8.32161e+00    4.80999e-06

           Step           Time
        2135000     4270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49623e+03    2.63879e+04    1.77106e+04    1.62645e+03   -4.28223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99394e+03    1.50246e+05    7.95458e+05   -4.44256e+04   -5.76455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24912e+04   -4.77185e+06    9.37592e+05   -3.83426e+06   -3.83288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.01590e+02    2.82547e+01    4.81858e-06

           Step           Time
        2140000     4280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35146e+03    2.68124e+04    1.76420e+04    1.55608e+03   -4.24092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20076e+03    1.49745e+05    7.97650e+05   -4.44217e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23177e+04   -4.77636e+06    9.35011e+05   -3.84135e+06   -3.83283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.01554e+02    3.35206e+01    4.64415e-06

           Step           Time
        2145000     4290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22990e+03    2.60991e+04    1.77933e+04    1.63900e+03   -4.35688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12852e+03    1.50096e+05    7.96070e+05   -4.44831e+04   -5.77017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21270e+04   -4.77782e+06    9.36806e+05   -3.84102e+06   -3.83285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.02111e+02    2.68455e+01    4.81404e-06

           Step           Time
        2150000     4300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54440e+03    2.61699e+04    1.77625e+04    1.66596e+03   -4.34762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13751e+03    1.49419e+05    7.96307e+05   -4.44472e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23347e+04   -4.77778e+06    9.35620e+05   -3.84216e+06   -3.83276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01785e+02   -9.24165e+00    4.90142e-06

           Step           Time
        2155000     4310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16707e+03    2.55050e+04    1.76435e+04    1.69033e+03   -4.29655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04074e+03    1.50801e+05    7.96450e+05   -4.44589e+04   -5.77093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21193e+04   -4.77827e+06    9.32878e+05   -3.84539e+06   -3.83283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11729e+02   -2.01891e+02    2.94696e+01    4.86235e-06

           Step           Time
        2160000     4320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76562e+03    2.58715e+04    1.75676e+04    1.70435e+03   -4.21015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15665e+03    1.50213e+05    7.98109e+05   -4.44288e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22129e+04   -4.77827e+06    9.37811e+05   -3.84046e+06   -3.83274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.01618e+02   -1.56343e+01    4.83415e-06

           Step           Time
        2165000     4330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75401e+03    2.60979e+04    1.79827e+04    1.61220e+03   -4.25679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08581e+03    1.49911e+05    7.98016e+05   -4.43887e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24734e+04   -4.77516e+06    9.35402e+05   -3.83976e+06   -3.83269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.01254e+02    4.62161e+00    4.69019e-06

           Step           Time
        2170000     4340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35353e+03    2.57537e+04    1.78583e+04    1.69433e+03   -4.38289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13245e+03    1.50441e+05    7.93800e+05   -4.44020e+04   -5.76809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20098e+04   -4.77783e+06    9.35069e+05   -3.84276e+06   -3.83274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01375e+02   -5.91399e+01    4.83011e-06

           Step           Time
        2175000     4350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32841e+03    2.59422e+04    1.79156e+04    1.67474e+03   -4.41594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13905e+03    1.51036e+05    7.98575e+05   -4.44860e+04   -5.77790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20446e+04   -4.78214e+06    9.36742e+05   -3.84540e+06   -3.83270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.02137e+02    7.21341e+00    4.75336e-06

           Step           Time
        2180000     4360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31823e+03    2.62746e+04    1.79616e+04    1.55136e+03   -4.41036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18771e+03    1.50649e+05    8.01725e+05   -4.44922e+04   -5.77765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20184e+04   -4.77887e+06    9.36120e+05   -3.84275e+06   -3.83266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.02193e+02    1.05755e+02    4.76991e-06

           Step           Time
        2185000     4370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53867e+03    2.62799e+04    1.76171e+04    1.69128e+03   -4.28828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10918e+03    1.50205e+05    8.01380e+05   -4.44072e+04   -5.77473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21831e+04   -4.77642e+06    9.34734e+05   -3.84168e+06   -3.83254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.01423e+02    5.82897e+01    4.89889e-06

           Step           Time
        2190000     4380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65591e+03    2.60494e+04    1.75622e+04    1.60807e+03   -4.36304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21236e+03    1.50146e+05    7.99230e+05   -4.43532e+04   -5.77216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22271e+04   -4.77618e+06    9.38532e+05   -3.83765e+06   -3.83260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.00934e+02    1.27875e+01    4.86754e-06

           Step           Time
        2195000     4390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35580e+03    2.61422e+04    1.75200e+04    1.63128e+03   -4.31474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22699e+03    1.50027e+05    7.95304e+05   -4.44550e+04   -5.76526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18995e+04   -4.77392e+06    9.37715e+05   -3.83621e+06   -3.83265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.01856e+02    1.95770e+01    4.76254e-06

           Step           Time
        2200000     4400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39359e+03    2.64576e+04    1.78678e+04    1.60103e+03   -4.31110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18333e+03    1.50865e+05    8.00924e+05   -4.43940e+04   -5.77548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21706e+04   -4.77672e+06    9.39480e+05   -3.83724e+06   -3.83259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13935e+02   -2.01303e+02    8.53567e+01    4.91110e-06

           Step           Time
        2205000     4410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82796e+03    2.59071e+04    1.75531e+04    1.66830e+03   -4.33572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08667e+03    1.50997e+05    7.97736e+05   -4.44057e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21096e+04   -4.77407e+06    9.36800e+05   -3.83727e+06   -3.83253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.01409e+02    1.46667e+01    4.96223e-06

           Step           Time
        2210000     4420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22343e+03    2.59541e+04    1.75868e+04    1.58344e+03   -4.25495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32390e+03    1.50725e+05    7.96780e+05   -4.44050e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21801e+04   -4.77820e+06    9.35968e+05   -3.84223e+06   -3.83251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01402e+02    2.62590e+01    4.88222e-06

           Step           Time
        2215000     4430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23717e+03    2.63563e+04    1.76734e+04    1.50350e+03   -4.33581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16193e+03    1.50565e+05    7.97329e+05   -4.43900e+04   -5.77187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21921e+04   -4.77757e+06    9.38135e+05   -3.83944e+06   -3.83247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.01266e+02    9.69653e+00    4.90608e-06

           Step           Time
        2220000     4440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54442e+03    2.59607e+04    1.77754e+04    1.65643e+03   -4.24809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08237e+03    1.50451e+05    7.95996e+05   -4.44131e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23789e+04   -4.77375e+06    9.37667e+05   -3.83608e+06   -3.83251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.01476e+02   -5.56480e+00    4.67602e-06

           Step           Time
        2225000     4450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62091e+03    2.61004e+04    1.77728e+04    1.66814e+03   -4.42162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.41643e+03    1.50445e+05    7.95119e+05   -4.43663e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24944e+04   -4.77348e+06    9.39197e+05   -3.83429e+06   -3.83245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.01052e+02   -1.41380e+00    4.78767e-06

           Step           Time
        2230000     4460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46010e+03    2.58794e+04    1.79339e+04    1.58438e+03   -4.28387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23606e+03    1.50869e+05    7.97259e+05   -4.43981e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20823e+04   -4.77742e+06    9.38606e+05   -3.83881e+06   -3.83242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.01340e+02    2.75139e+01    4.84563e-06

           Step           Time
        2235000     4470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77466e+03    2.60915e+04    1.77723e+04    1.61815e+03   -4.28276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07577e+03    1.49843e+05    7.94909e+05   -4.43690e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23029e+04   -4.77903e+06    9.38552e+05   -3.84048e+06   -3.83240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.01076e+02   -5.13678e+01    4.87009e-06

           Step           Time
        2240000     4480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50446e+03    2.58500e+04    1.77787e+04    1.58557e+03   -4.27609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26589e+03    1.50303e+05    7.98031e+05   -4.43892e+04   -5.77180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20364e+04   -4.77711e+06    9.38139e+05   -3.83897e+06   -3.83246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.01259e+02    2.97148e+01    4.93498e-06

           Step           Time
        2245000     4490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60775e+03    2.61063e+04    1.77845e+04    1.67208e+03   -4.22335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13845e+03    1.50495e+05    7.96522e+05   -4.43844e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25972e+04   -4.77436e+06    9.36980e+05   -3.83738e+06   -3.83235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.01216e+02   -1.49489e+01    4.67378e-06

           Step           Time
        2250000     4500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40322e+03    2.59728e+04    1.77355e+04    1.54548e+03   -4.24535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14973e+03    1.50490e+05    7.95619e+05   -4.44566e+04   -5.76834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22332e+04   -4.77589e+06    9.35216e+05   -3.84068e+06   -3.83236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.01870e+02    1.63529e+01    5.01134e-06

           Step           Time
        2255000     4510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19011e+03    2.58640e+04    1.78442e+04    1.60073e+03   -4.23396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16639e+03    1.50132e+05    7.97014e+05   -4.44166e+04   -5.77179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21401e+04   -4.77849e+06    9.37030e+05   -3.84146e+06   -3.83241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.01507e+02   -3.08145e+00    4.90622e-06

           Step           Time
        2260000     4520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73689e+03    2.63038e+04    1.78516e+04    1.64024e+03   -4.16986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06222e+03    1.50720e+05    7.96150e+05   -4.43617e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22541e+04   -4.77577e+06    9.37590e+05   -3.83818e+06   -3.83232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.01010e+02   -4.18151e+01    4.79239e-06

           Step           Time
        2265000     4530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19656e+03    2.60365e+04    1.78295e+04    1.58457e+03   -4.31286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30993e+03    1.50288e+05    7.98660e+05   -4.44460e+04   -5.77525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20618e+04   -4.78004e+06    9.36274e+05   -3.84376e+06   -3.83230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.01775e+02    6.62876e+01    4.84188e-06

           Step           Time
        2270000     4540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40212e+03    2.61825e+04    1.74141e+04    1.60112e+03   -4.30318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30244e+03    1.50166e+05    7.97814e+05   -4.43566e+04   -5.76879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21986e+04   -4.77437e+06    9.37935e+05   -3.83644e+06   -3.83228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.00964e+02    3.82220e+01    4.71989e-06

           Step           Time
        2275000     4550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28764e+03    2.60144e+04    1.78421e+04    1.60298e+03   -4.20852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22661e+03    1.50693e+05    7.94183e+05   -4.44637e+04   -5.76412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21206e+04   -4.77282e+06    9.36039e+05   -3.83678e+06   -3.83222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.01935e+02    1.73636e+01    4.79625e-06

           Step           Time
        2280000     4560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62256e+03    2.62764e+04    1.78006e+04    1.64495e+03   -4.17721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16674e+03    1.50125e+05    7.95656e+05   -4.44557e+04   -5.76672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21900e+04   -4.77387e+06    9.37948e+05   -3.83593e+06   -3.83224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.01862e+02    1.92116e+01    4.90371e-06

           Step           Time
        2285000     4570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51562e+03    2.61926e+04    1.78534e+04    1.58633e+03   -4.27905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33825e+03    1.50749e+05    7.90776e+05   -4.44076e+04   -5.76464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17549e+04   -4.77656e+06    9.38668e+05   -3.83789e+06   -3.83218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.01426e+02   -7.17192e+01    4.72486e-06

           Step           Time
        2290000     4580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54777e+03    2.57729e+04    1.76808e+04    1.52887e+03   -4.29685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31767e+03    1.50211e+05    7.95600e+05   -4.44122e+04   -5.77250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20933e+04   -4.78045e+06    9.34267e+05   -3.84618e+06   -3.83217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.01468e+02   -3.54884e+01    4.81076e-06

           Step           Time
        2295000     4590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19878e+03    2.61458e+04    1.80663e+04    1.68288e+03   -4.26110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.39916e+03    1.50385e+05    7.95067e+05   -4.44730e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24089e+04   -4.77786e+06    9.37546e+05   -3.84032e+06   -3.83221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.02019e+02    1.49478e+01    4.78734e-06

           Step           Time
        2300000     4600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47213e+03    2.64729e+04    1.77126e+04    1.61974e+03   -4.30151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19980e+03    1.50183e+05    7.91855e+05   -4.44205e+04   -5.76602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22189e+04   -4.77701e+06    9.36490e+05   -3.84052e+06   -3.83220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.01543e+02   -9.07794e+01    4.83942e-06

           Step           Time
        2305000     4610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31851e+03    2.60829e+04    1.76577e+04    1.60117e+03   -4.27144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24916e+03    1.50922e+05    7.94974e+05   -4.43791e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25215e+04   -4.77445e+06    9.38531e+05   -3.83592e+06   -3.83213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.01168e+02   -5.90590e+00    4.80693e-06

           Step           Time
        2310000     4620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33981e+03    2.61568e+04    1.78830e+04    1.53583e+03   -4.37126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05286e+03    1.50217e+05    7.99454e+05   -4.44175e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19940e+04   -4.77841e+06    9.35604e+05   -3.84281e+06   -3.83212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.01516e+02    3.68223e+01    4.76696e-06

           Step           Time
        2315000     4630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40470e+03    2.57158e+04    1.79666e+04    1.57588e+03   -4.29951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23591e+03    1.50124e+05    7.95975e+05   -4.44464e+04   -5.76768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24022e+04   -4.77503e+06    9.37459e+05   -3.83757e+06   -3.83210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.01777e+02    3.83034e+01    4.89664e-06

Writing checkpoint, step 2319100 at Sun Mar 24 06:06:56 2024


           Step           Time
        2320000     4640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59569e+03    2.61023e+04    1.77232e+04    1.61494e+03   -4.34593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13646e+03    1.50519e+05    7.96039e+05   -4.44163e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20646e+04   -4.77360e+06    9.38376e+05   -3.83523e+06   -3.83213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.01505e+02    8.37070e+00    4.91101e-06

           Step           Time
        2325000     4650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22072e+03    2.62342e+04    1.77592e+04    1.66189e+03   -4.24582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16371e+03    1.50622e+05    7.94612e+05   -4.43578e+04   -5.76672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21012e+04   -4.77495e+06    9.36408e+05   -3.83854e+06   -3.83202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.00975e+02   -4.92034e+01    4.78479e-06

           Step           Time
        2330000     4660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51376e+03    2.61493e+04    1.78246e+04    1.67617e+03   -4.26195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12015e+03    1.50287e+05    7.96004e+05   -4.43491e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22353e+04   -4.77517e+06    9.35525e+05   -3.83965e+06   -3.83200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.00897e+02   -4.97893e+00    4.85771e-06

           Step           Time
        2335000     4670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85645e+03    2.61458e+04    1.75393e+04    1.55213e+03   -4.31597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12920e+03    1.50016e+05    7.95194e+05   -4.44660e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20304e+04   -4.77708e+06    9.38700e+05   -3.83838e+06   -3.83193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.01955e+02   -2.23785e+01    4.73881e-06

           Step           Time
        2340000     4680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21422e+03    2.58742e+04    1.75013e+04    1.53807e+03   -4.28558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24631e+03    1.50393e+05    7.94642e+05   -4.44029e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20984e+04   -4.77755e+06    9.35100e+05   -3.84245e+06   -3.83200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.01384e+02   -1.74484e+01    4.84473e-06

           Step           Time
        2345000     4690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68058e+03    2.61532e+04    1.76341e+04    1.59279e+03   -4.19110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11494e+03    1.49852e+05    7.96160e+05   -4.44102e+04   -5.76561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24841e+04   -4.77254e+06    9.38211e+05   -3.83433e+06   -3.83194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01450e+02   -2.26701e+01    4.83693e-06

           Step           Time
        2350000     4700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48348e+03    2.62037e+04    1.76864e+04    1.55078e+03   -4.31089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14876e+03    1.50673e+05    7.94250e+05   -4.44273e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21606e+04   -4.77793e+06    9.38786e+05   -3.83915e+06   -3.83188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.01605e+02   -3.02811e+01    4.81055e-06

           Step           Time
        2355000     4710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58753e+03    2.65175e+04    1.78630e+04    1.57806e+03   -4.20350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01206e+03    1.50368e+05    7.95259e+05   -4.44487e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22475e+04   -4.77643e+06    9.38516e+05   -3.83792e+06   -3.83182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.01799e+02   -1.04522e+01    4.74910e-06

           Step           Time
        2360000     4720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53596e+03    2.60916e+04    1.77520e+04    1.67400e+03   -4.28997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07325e+03    1.50107e+05    7.90307e+05   -4.43832e+04   -5.75953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25345e+04   -4.77213e+06    9.39970e+05   -3.83216e+06   -3.83188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14099e+02   -2.01205e+02   -7.01085e+01    4.81169e-06

           Step           Time
        2365000     4730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72670e+03    2.61532e+04    1.77954e+04    1.58205e+03   -4.23851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31902e+03    1.50144e+05    7.96591e+05   -4.43951e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21952e+04   -4.77620e+06    9.37631e+05   -3.83856e+06   -3.83177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.01312e+02    7.12346e+00    4.82781e-06

           Step           Time
        2370000     4740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31150e+03    2.62502e+04    1.77474e+04    1.63739e+03   -4.20772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12959e+03    1.50097e+05    7.96296e+05   -4.44578e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20783e+04   -4.77767e+06    9.34625e+05   -3.84305e+06   -3.83178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.01882e+02    1.39899e+00    4.94551e-06

           Step           Time
        2375000     4750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43131e+03    2.58443e+04    1.76002e+04    1.62110e+03   -4.26346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13229e+03    1.50232e+05    8.01477e+05   -4.44126e+04   -5.77976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23235e+04   -4.78177e+06    9.40283e+05   -3.84149e+06   -3.83178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14203e+02   -2.01472e+02    6.96982e+01    4.70518e-06

           Step           Time
        2380000     4760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48576e+03    2.62345e+04    1.77704e+04    1.55708e+03   -4.17669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01329e+03    1.50363e+05    7.95251e+05   -4.44598e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22641e+04   -4.77785e+06    9.37695e+05   -3.84016e+06   -3.83175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01900e+02   -7.89120e+00    4.81332e-06

           Step           Time
        2385000     4770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72565e+03    2.57928e+04    1.76462e+04    1.54163e+03   -4.38973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11935e+03    1.50111e+05    7.93406e+05   -4.44601e+04   -5.76604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22284e+04   -4.77632e+06    9.39837e+05   -3.83648e+06   -3.83177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14055e+02   -2.01902e+02   -6.20313e+01    4.77342e-06

           Step           Time
        2390000     4780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67958e+03    2.59396e+04    1.76540e+04    1.68708e+03   -4.27370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13595e+03    1.50102e+05    7.90646e+05   -4.44947e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23822e+04   -4.77792e+06    9.37054e+05   -3.84087e+06   -3.83173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.02216e+02   -6.92801e+01    4.74385e-06

           Step           Time
        2395000     4790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33577e+03    2.59555e+04    1.76766e+04    1.57108e+03   -4.38237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17282e+03    1.50219e+05    7.96679e+05   -4.44270e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22303e+04   -4.77982e+06    9.36863e+05   -3.84296e+06   -3.83171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.01601e+02   -2.38870e+01    4.79921e-06

           Step           Time
        2400000     4800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47434e+03    2.57181e+04    1.78298e+04    1.59921e+03   -4.39282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13690e+03    1.50433e+05    7.97934e+05   -4.43975e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21212e+04   -4.77821e+06    9.36862e+05   -3.84135e+06   -3.83167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.01335e+02    1.91536e+01    4.86431e-06

           Step           Time
        2405000     4810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32341e+03    2.62396e+04    1.75763e+04    1.53132e+03   -4.17848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07726e+03    1.49506e+05    7.98302e+05   -4.44189e+04   -5.77522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20237e+04   -4.78124e+06    9.37071e+05   -3.84417e+06   -3.83168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.01529e+02    1.85049e+00    4.86680e-06

           Step           Time
        2410000     4820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11409e+03    2.58384e+04    1.78761e+04    1.63679e+03   -4.13387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31178e+03    1.50631e+05    7.99106e+05   -4.44228e+04   -5.77171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24540e+04   -4.77530e+06    9.33257e+05   -3.84204e+06   -3.83157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11856e+02   -2.01563e+02    6.47964e+01    4.83395e-06

           Step           Time
        2415000     4830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29297e+03    2.58091e+04    1.77741e+04    1.60105e+03   -4.22831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20491e+03    1.50652e+05    7.94586e+05   -4.43307e+04   -5.76681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24162e+04   -4.77503e+06    9.37370e+05   -3.83766e+06   -3.83162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.00730e+02   -1.98277e+01    4.77048e-06

           Step           Time
        2420000     4840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87535e+03    2.56552e+04    1.79317e+04    1.72632e+03   -4.21645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08018e+03    1.49857e+05    7.95755e+05   -4.44156e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22608e+04   -4.77405e+06    9.38380e+05   -3.83567e+06   -3.83159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.01499e+02    5.87337e+00    4.82254e-06

           Step           Time
        2425000     4850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56381e+03    2.65421e+04    1.78202e+04    1.73019e+03   -4.24650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20853e+03    1.50034e+05    8.02748e+05   -4.44011e+04   -5.77584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23689e+04   -4.77547e+06    9.39645e+05   -3.83583e+06   -3.83155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.01367e+02    9.90333e+01    4.65704e-06

           Step           Time
        2430000     4860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38936e+03    2.58105e+04    1.75442e+04    1.57946e+03   -4.26308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10835e+03    1.49996e+05    7.96628e+05   -4.44282e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21546e+04   -4.77702e+06    9.35578e+05   -3.84144e+06   -3.83156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.01613e+02    1.42090e+01    4.78256e-06

           Step           Time
        2435000     4870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65616e+03    2.61107e+04    1.76081e+04    1.63993e+03   -4.19395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07168e+03    1.49970e+05    7.96684e+05   -4.43775e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22693e+04   -4.77564e+06    9.38502e+05   -3.83713e+06   -3.83154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.01153e+02    4.99054e+00    4.75612e-06

           Step           Time
        2440000     4880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39465e+03    2.56197e+04    1.78085e+04    1.55952e+03   -4.29157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18569e+03    1.50583e+05    7.93322e+05   -4.45152e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19540e+04   -4.77903e+06    9.33869e+05   -3.84516e+06   -3.83152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.02402e+02   -6.30067e+00    4.75464e-06

           Step           Time
        2445000     4890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46011e+03    2.64272e+04    1.76335e+04    1.58189e+03   -4.18650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99936e+03    1.49955e+05    7.94933e+05   -4.44203e+04   -5.76648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17556e+04   -4.77534e+06    9.36825e+05   -3.83851e+06   -3.83150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.01541e+02   -3.71396e+01    4.82711e-06

           Step           Time
        2450000     4900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10270e+03    2.62358e+04    1.77226e+04    1.63418e+03   -4.16133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05930e+03    1.50792e+05    7.93496e+05   -4.43367e+04   -5.76275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25249e+04   -4.77168e+06    9.36344e+05   -3.83534e+06   -3.83149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.00784e+02   -3.88634e+01    4.68673e-06

           Step           Time
        2455000     4910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47711e+03    2.63135e+04    1.79249e+04    1.56734e+03   -4.11670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15524e+03    1.50239e+05    7.95733e+05   -4.44408e+04   -5.76555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22781e+04   -4.77242e+06    9.35748e+05   -3.83667e+06   -3.83141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.01727e+02    4.22954e+00    4.80460e-06

           Step           Time
        2460000     4920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59010e+03    2.63118e+04    1.76702e+04    1.68835e+03   -4.15301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08237e+03    1.50012e+05    7.94992e+05   -4.44312e+04   -5.76630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22908e+04   -4.77424e+06    9.39018e+05   -3.83523e+06   -3.83144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.01640e+02    2.44595e+01    4.67071e-06

           Step           Time
        2465000     4930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47770e+03    2.59589e+04    1.76418e+04    1.57909e+03   -4.19867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13634e+03    1.50355e+05    8.01979e+05   -4.44255e+04   -5.77629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20493e+04   -4.77774e+06    9.36650e+05   -3.84109e+06   -3.83138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.01588e+02    6.22790e+01    4.71963e-06

           Step           Time
        2470000     4940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43802e+03    2.58415e+04    1.76701e+04    1.56453e+03   -4.31221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04558e+03    1.50117e+05    7.95416e+05   -4.44252e+04   -5.76685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19512e+04   -4.77554e+06    9.37118e+05   -3.83843e+06   -3.83142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.01585e+02   -3.87672e+00    4.93095e-06

           Step           Time
        2475000     4950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51851e+03    2.60821e+04    1.76800e+04    1.59738e+03   -4.32245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10767e+03    1.49753e+05    7.99636e+05   -4.44033e+04   -5.77510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20651e+04   -4.77939e+06    9.35399e+05   -3.84399e+06   -3.83130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.01387e+02    3.84448e+01    4.71672e-06

           Step           Time
        2480000     4960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49200e+03    2.61981e+04    1.79073e+04    1.59302e+03   -4.24614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32190e+03    1.50184e+05    7.91328e+05   -4.44180e+04   -5.76441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23017e+04   -4.77575e+06    9.38792e+05   -3.83696e+06   -3.83139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.01520e+02   -5.79090e+01    4.81406e-06

           Step           Time
        2485000     4970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60705e+03    2.60572e+04    1.75190e+04    1.66202e+03   -4.18502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09126e+03    1.50437e+05    7.95367e+05   -4.43698e+04   -5.76785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25891e+04   -4.77507e+06    9.37383e+05   -3.83769e+06   -3.83127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.01084e+02   -1.63022e+01    4.74481e-06

           Step           Time
        2490000     4980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31551e+03    2.57900e+04    1.78431e+04    1.70323e+03   -4.18876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33918e+03    1.50772e+05    7.94739e+05   -4.43975e+04   -5.76809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22918e+04   -4.77588e+06    9.36456e+05   -3.83942e+06   -3.83127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.01335e+02    4.28851e+00    4.83627e-06

           Step           Time
        2495000     4990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24504e+03    2.66173e+04    1.77533e+04    1.53453e+03   -4.33960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26709e+03    1.50085e+05    7.96417e+05   -4.44177e+04   -5.77022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21780e+04   -4.77688e+06    9.37741e+05   -3.83914e+06   -3.83119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.01517e+02    1.58140e+01    4.78763e-06

           Step           Time
        2500000     5000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75134e+03    2.64124e+04    1.76032e+04    1.58650e+03   -4.34398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07153e+03    1.49910e+05    7.93926e+05   -4.44094e+04   -5.76506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25885e+04   -4.77396e+06    9.36183e+05   -3.83778e+06   -3.83121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.01442e+02   -2.04218e+01    4.73686e-06

           Step           Time
        2505000     5010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40221e+03    2.61221e+04    1.76528e+04    1.74471e+03   -4.28656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03536e+03    1.50375e+05    7.94787e+05   -4.44076e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18879e+04   -4.77575e+06    9.35436e+05   -3.84031e+06   -3.83119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.01426e+02   -4.99025e+01    4.66798e-06

           Step           Time
        2510000     5020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51569e+03    2.59155e+04    1.78448e+04    1.53904e+03   -4.37360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17903e+03    1.50257e+05    7.94962e+05   -4.44111e+04   -5.77115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21896e+04   -4.77954e+06    9.38513e+05   -3.84102e+06   -3.83120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.01457e+02   -3.13612e+01    4.99793e-06

Writing checkpoint, step 2512200 at Sun Mar 24 06:21:56 2024


           Step           Time
        2515000     5030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60499e+03    2.61525e+04    1.77822e+04    1.63547e+03   -4.25080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09105e+03    1.50851e+05    7.95445e+05   -4.44204e+04   -5.76892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21376e+04   -4.77589e+06    9.38737e+05   -3.83715e+06   -3.83118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.01542e+02   -3.75198e+00    4.80576e-06

           Step           Time
        2520000     5040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41012e+03    2.56800e+04    1.78820e+04    1.52497e+03   -4.34840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11226e+03    1.50300e+05    7.94310e+05   -4.43834e+04   -5.76832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24273e+04   -4.77741e+06    9.36741e+05   -3.84067e+06   -3.83118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.01207e+02   -8.28439e+01    4.71278e-06

           Step           Time
        2525000     5050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34503e+03    2.62252e+04    1.76356e+04    1.57030e+03   -4.26095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08293e+03    1.50190e+05    7.94894e+05   -4.44154e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21725e+04   -4.77500e+06    9.36330e+05   -3.83867e+06   -3.83115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01497e+02   -2.24245e+01    4.74333e-06

           Step           Time
        2530000     5060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46898e+03    2.55893e+04    1.77208e+04    1.59762e+03   -4.31073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27687e+03    1.50131e+05    8.02719e+05   -4.44207e+04   -5.77869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22209e+04   -4.77969e+06    9.34311e+05   -3.84538e+06   -3.83104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.01545e+02    7.22703e+01    4.67521e-06

           Step           Time
        2535000     5070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73629e+03    2.57480e+04    1.76147e+04    1.61493e+03   -4.38987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03336e+03    1.50132e+05    7.97518e+05   -4.43661e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21687e+04   -4.77853e+06    9.36608e+05   -3.84192e+06   -3.83109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01050e+02   -4.16944e+01    4.80695e-06

           Step           Time
        2540000     5080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59853e+03    2.63277e+04    1.76127e+04    1.66778e+03   -4.22713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07626e+03    1.50529e+05    7.97044e+05   -4.43753e+04   -5.76852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20397e+04   -4.77423e+06    9.38711e+05   -3.83552e+06   -3.83112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.01133e+02   -1.57127e+01    5.05081e-06

           Step           Time
        2545000     5090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64295e+03    2.57434e+04    1.76181e+04    1.61355e+03   -4.29785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97563e+03    1.50136e+05    7.99037e+05   -4.44637e+04   -5.77394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20270e+04   -4.77891e+06    9.36157e+05   -3.84275e+06   -3.83107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.01935e+02    7.08745e+00    4.84647e-06

           Step           Time
        2550000     5100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54462e+03    2.62271e+04    1.76076e+04    1.77645e+03   -4.17306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16369e+03    1.50033e+05    7.97676e+05   -4.44124e+04   -5.77183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21481e+04   -4.77724e+06    9.38526e+05   -3.83872e+06   -3.83102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.01470e+02    3.52290e+00    4.76245e-06

           Step           Time
        2555000     5110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71249e+03    2.64520e+04    1.78631e+04    1.70386e+03   -4.33637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00646e+03    1.50380e+05    7.94715e+05   -4.43967e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23125e+04   -4.77560e+06    9.39288e+05   -3.83631e+06   -3.83097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.01327e+02   -4.02327e+01    4.81704e-06

           Step           Time
        2560000     5120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26809e+03    2.59333e+04    1.74943e+04    1.48275e+03   -4.17451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11630e+03    1.51320e+05    7.95692e+05   -4.43968e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21883e+04   -4.77475e+06    9.36676e+05   -3.83807e+06   -3.83096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.01329e+02   -2.74153e+00    4.81786e-06

           Step           Time
        2565000     5130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25136e+03    2.62818e+04    1.75547e+04    1.60632e+03   -4.23595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21540e+03    1.50390e+05    7.95271e+05   -4.43824e+04   -5.76604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23638e+04   -4.77372e+06    9.33774e+05   -3.83995e+06   -3.83093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.01197e+02    2.08249e+01    4.77985e-06

           Step           Time
        2570000     5140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45524e+03    2.60898e+04    1.79016e+04    1.67023e+03   -4.19418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12840e+03    1.50013e+05    7.94716e+05   -4.43318e+04   -5.76599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21828e+04   -4.77436e+06    9.36969e+05   -3.83739e+06   -3.83087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.00740e+02   -1.51070e+01    4.61991e-06

           Step           Time
        2575000     5150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66043e+03    2.57754e+04    1.76937e+04    1.61476e+03   -4.27003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13816e+03    1.49835e+05    7.97411e+05   -4.44479e+04   -5.77249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20272e+04   -4.77905e+06    9.38213e+05   -3.84084e+06   -3.83087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.01792e+02    2.54303e+01    4.77823e-06

           Step           Time
        2580000     5160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25840e+03    2.60853e+04    1.77775e+04    1.56127e+03   -4.33919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22894e+03    1.50541e+05    7.96613e+05   -4.44888e+04   -5.77171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21001e+04   -4.77838e+06    9.38655e+05   -3.83972e+06   -3.83086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.02162e+02    3.39675e+01    4.77073e-06

           Step           Time
        2585000     5170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69518e+03    2.59363e+04    1.79241e+04    1.65453e+03   -4.34498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30852e+03    1.50235e+05    7.95478e+05   -4.44228e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22653e+04   -4.77352e+06    9.37302e+05   -3.83622e+06   -3.83083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.01564e+02    2.29397e+01    4.83542e-06

           Step           Time
        2590000     5180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43608e+03    2.58205e+04    1.76632e+04    1.55560e+03   -4.26019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14841e+03    1.50273e+05    7.97415e+05   -4.44024e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23519e+04   -4.77548e+06    9.37105e+05   -3.83837e+06   -3.83086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.01379e+02    2.19545e+01    4.79634e-06

           Step           Time
        2595000     5190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10902e+03    2.62628e+04    1.76690e+04    1.70266e+03   -4.27539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02834e+03    1.50032e+05    7.99686e+05   -4.44465e+04   -5.77674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22785e+04   -4.78069e+06    9.38552e+05   -3.84214e+06   -3.83083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.01779e+02    1.73531e+01    4.82898e-06

           Step           Time
        2600000     5200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44007e+03    2.60477e+04    1.75309e+04    1.61044e+03   -4.21517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30112e+03    1.50140e+05    7.97391e+05   -4.44812e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21431e+04   -4.77647e+06    9.33936e+05   -3.84254e+06   -3.83073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.02094e+02    6.53838e+01    4.86487e-06

           Step           Time
        2605000     5210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37392e+03    2.58378e+04    1.78460e+04    1.63148e+03   -4.31654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07211e+03    1.50290e+05    7.92299e+05   -4.44519e+04   -5.76467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19765e+04   -4.77612e+06    9.36490e+05   -3.83963e+06   -3.83077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.01828e+02   -5.51656e+01    4.83104e-06

           Step           Time
        2610000     5220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63446e+03    2.62105e+04    1.78089e+04    1.65548e+03   -4.24970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19298e+03    1.50039e+05    8.02202e+05   -4.44058e+04   -5.77656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21368e+04   -4.77734e+06    9.39492e+05   -3.83785e+06   -3.83066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13939e+02   -2.01409e+02    6.57704e+01    4.77845e-06

           Step           Time
        2615000     5230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61338e+03    2.62529e+04    1.78080e+04    1.56967e+03   -4.33097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12062e+03    1.50353e+05    7.97222e+05   -4.44373e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22382e+04   -4.77636e+06    9.37554e+05   -3.83880e+06   -3.83061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.01695e+02    4.24269e+01    4.85733e-06

           Step           Time
        2620000     5240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42306e+03    2.58148e+04    1.75316e+04    1.61850e+03   -4.33347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17800e+03    1.50751e+05    7.92564e+05   -4.44284e+04   -5.76825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21116e+04   -4.77902e+06    9.35882e+05   -3.84314e+06   -3.83067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.01614e+02   -5.28660e+01    4.69365e-06

           Step           Time
        2625000     5250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70874e+03    2.54911e+04    1.77549e+04    1.69736e+03   -4.34857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11542e+03    1.50341e+05    7.95726e+05   -4.44068e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21929e+04   -4.77680e+06    9.36889e+05   -3.83992e+06   -3.83065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.01419e+02   -3.15570e+01    4.79287e-06

           Step           Time
        2630000     5260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55568e+03    2.60784e+04    1.77358e+04    1.67478e+03   -4.25492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14004e+03    1.50336e+05    7.96754e+05   -4.43651e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22480e+04   -4.77364e+06    9.37055e+05   -3.83659e+06   -3.83062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.01041e+02    1.23779e+01    4.69103e-06

           Step           Time
        2635000     5270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74172e+03    2.60363e+04    1.76381e+04    1.58577e+03   -4.35091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09836e+03    1.50213e+05    7.96662e+05   -4.43563e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22934e+04   -4.77493e+06    9.37935e+05   -3.83699e+06   -3.83064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.00962e+02   -3.28161e+01    4.85614e-06

           Step           Time
        2640000     5280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61200e+03    2.65366e+04    1.77138e+04    1.60205e+03   -4.26533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11781e+03    1.50695e+05    7.97814e+05   -4.44430e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25319e+04   -4.77525e+06    9.34779e+05   -3.84047e+06   -3.83054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.01747e+02    4.46042e+01    4.77517e-06

           Step           Time
        2645000     5290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42976e+03    2.59126e+04    1.75275e+04    1.62544e+03   -4.24733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15907e+03    1.50207e+05    7.95123e+05   -4.43891e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24048e+04   -4.77993e+06    9.33780e+05   -3.84615e+06   -3.83050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.01258e+02   -6.53257e+01    4.84007e-06

           Step           Time
        2650000     5300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76360e+03    2.58262e+04    1.77819e+04    1.62693e+03   -4.24127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98302e+03    1.50905e+05    7.97081e+05   -4.44478e+04   -5.77188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22012e+04   -4.77740e+06    9.35068e+05   -3.84233e+06   -3.83046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01790e+02   -1.91868e+01    4.86506e-06

           Step           Time
        2655000     5310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47389e+03    2.54648e+04    1.78036e+04    1.58156e+03   -4.31969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06763e+03    1.50940e+05    7.93479e+05   -4.44080e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24310e+04   -4.77844e+06    9.36950e+05   -3.84149e+06   -3.83049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.01430e+02   -7.35829e+01    4.84580e-06

           Step           Time
        2660000     5320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30711e+03    2.64008e+04    1.77819e+04    1.64940e+03   -4.22268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11514e+03    1.50071e+05    7.96098e+05   -4.43880e+04   -5.77109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23427e+04   -4.77794e+06    9.35255e+05   -3.84268e+06   -3.83038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.01249e+02   -1.41503e+01    4.83902e-06

           Step           Time
        2665000     5330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57722e+03    2.62036e+04    1.78708e+04    1.64636e+03   -4.39146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05644e+03    1.51004e+05    7.99446e+05   -4.43737e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23078e+04   -4.77621e+06    9.35060e+05   -3.84115e+06   -3.83043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.01119e+02    4.54056e+01    4.93661e-06

           Step           Time
        2670000     5340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14501e+03    2.60055e+04    1.78033e+04    1.58870e+03   -4.17651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09200e+03    1.50894e+05    7.91585e+05   -4.43673e+04   -5.76406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23050e+04   -4.77519e+06    9.35842e+05   -3.83934e+06   -3.83044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.01061e+02   -7.29485e+01    4.89176e-06

           Step           Time
        2675000     5350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51000e+03    2.63558e+04    1.78046e+04    1.63549e+03   -4.27015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08580e+03    1.50852e+05    7.99116e+05   -4.43619e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23922e+04   -4.77322e+06    9.36997e+05   -3.83622e+06   -3.83035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01012e+02    3.24300e+01    4.87335e-06

           Step           Time
        2680000     5360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63174e+03    2.57086e+04    1.78648e+04    1.56999e+03   -4.28130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16295e+03    1.50736e+05    7.98181e+05   -4.43939e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20421e+04   -4.77835e+06    9.38146e+05   -3.84020e+06   -3.83034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.01302e+02   -1.67128e+01    4.89620e-06

           Step           Time
        2685000     5370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38804e+03    2.59153e+04    1.77318e+04    1.59411e+03   -4.26162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02103e+03    1.50832e+05    7.94187e+05   -4.44403e+04   -5.76959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22280e+04   -4.77839e+06    9.34085e+05   -3.84431e+06   -3.83030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12132e+02   -2.01723e+02   -2.75265e+01    4.87385e-06

           Step           Time
        2690000     5380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58252e+03    2.59706e+04    1.76817e+04    1.48738e+03   -4.27579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26258e+03    1.50874e+05    7.96872e+05   -4.44512e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23006e+04   -4.77554e+06    9.34536e+05   -3.84100e+06   -3.83029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.01822e+02    3.33717e+01    4.82834e-06

           Step           Time
        2695000     5390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57483e+03    2.64649e+04    1.76847e+04    1.62662e+03   -4.24524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06634e+03    1.50309e+05    7.94736e+05   -4.43413e+04   -5.76355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24088e+04   -4.77127e+06    9.38713e+05   -3.83255e+06   -3.83032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13679e+02   -2.00826e+02   -1.64595e+00    4.90692e-06

           Step           Time
        2700000     5400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21108e+03    2.63581e+04    1.77992e+04    1.60496e+03   -4.30311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23783e+03    1.50625e+05    7.97355e+05   -4.44309e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22958e+04   -4.77634e+06    9.37164e+05   -3.83918e+06   -3.83022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.01637e+02    3.02108e+01    4.83745e-06

Writing checkpoint, step 2700100 at Sun Mar 24 06:36:58 2024


           Step           Time
        2705000     5410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72956e+03    2.64493e+04    1.78303e+04    1.65098e+03   -4.33105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09949e+03    1.50537e+05    7.95309e+05   -4.43602e+04   -5.76653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25300e+04   -4.77309e+06    9.36696e+05   -3.83639e+06   -3.83019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.00997e+02   -3.69405e+01    5.03764e-06

           Step           Time
        2710000     5420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39302e+03    2.60609e+04    1.77908e+04    1.62327e+03   -4.39375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21350e+03    1.50543e+05    7.99245e+05   -4.45184e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21591e+04   -4.77422e+06    9.35243e+05   -3.83898e+06   -3.83010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.02432e+02    8.31595e+01    4.93064e-06

           Step           Time
        2715000     5430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24489e+03    2.61139e+04    1.77685e+04    1.65365e+03   -4.28181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18768e+03    1.50979e+05    7.94971e+05   -4.43634e+04   -5.76497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24163e+04   -4.77228e+06    9.35028e+05   -3.83725e+06   -3.83010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.01025e+02    4.38432e+00    4.91451e-06

           Step           Time
        2720000     5440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49213e+03    2.61995e+04    1.78277e+04    1.67769e+03   -4.27179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00827e+03    1.50862e+05    7.97323e+05   -4.44094e+04   -5.77133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19730e+04   -4.77665e+06    9.35292e+05   -3.84136e+06   -3.83008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01442e+02    3.83344e+01    4.92099e-06

           Step           Time
        2725000     5450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51983e+03    2.62569e+04    1.77094e+04    1.68389e+03   -4.20629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18408e+03    1.50817e+05    7.94173e+05   -4.43990e+04   -5.76500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21115e+04   -4.77315e+06    9.39037e+05   -3.83411e+06   -3.83007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13787e+02   -2.01348e+02   -1.98962e+01    4.83074e-06

           Step           Time
        2730000     5460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41996e+03    2.58230e+04    1.78135e+04    1.63789e+03   -4.31161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15988e+03    1.51000e+05    7.96155e+05   -4.44149e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21276e+04   -4.77336e+06    9.33256e+05   -3.84011e+06   -3.83001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11855e+02   -2.01492e+02    1.17554e+01    4.89113e-06

           Step           Time
        2735000     5470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37764e+03    2.60151e+04    1.77645e+04    1.67690e+03   -4.29698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02528e+03    1.50425e+05    8.00465e+05   -4.43893e+04   -5.77574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20151e+04   -4.77867e+06    9.36558e+05   -3.84211e+06   -3.83002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.01260e+02    4.18068e+01    5.01326e-06

           Step           Time
        2740000     5480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34778e+03    2.55345e+04    1.76509e+04    1.56317e+03   -4.34544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15971e+03    1.51101e+05    7.91695e+05   -4.44163e+04   -5.76369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23140e+04   -4.77509e+06    9.34635e+05   -3.84045e+06   -3.82995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12316e+02   -2.01505e+02   -3.81911e+01    4.85068e-06

           Step           Time
        2745000     5490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53970e+03    2.64424e+04    1.78358e+04    1.75235e+03   -4.38987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97739e+03    1.50667e+05    7.95096e+05   -4.43644e+04   -5.76811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21755e+04   -4.77538e+06    9.37986e+05   -3.83739e+06   -3.82991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.01035e+02   -2.42115e+01    5.03113e-06

           Step           Time
        2750000     5500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53032e+03    2.57598e+04    1.77726e+04    1.59190e+03   -4.35497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12335e+03    1.50778e+05    7.98014e+05   -4.43660e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23279e+04   -4.77568e+06    9.36648e+05   -3.83904e+06   -3.82993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01050e+02   -2.39273e+00    4.89575e-06

           Step           Time
        2755000     5510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83108e+03    2.59822e+04    1.77666e+04    1.52550e+03   -4.27193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20819e+03    1.51057e+05    7.94825e+05   -4.44073e+04   -5.76571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21083e+04   -4.77308e+06    9.38760e+05   -3.83432e+06   -3.82985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.01423e+02   -2.25417e+01    5.05415e-06

           Step           Time
        2760000     5520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36760e+03    2.62968e+04    1.77508e+04    1.64451e+03   -4.29609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15666e+03    1.51089e+05    7.95608e+05   -4.43761e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20834e+04   -4.77688e+06    9.37035e+05   -3.83984e+06   -3.82985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.01141e+02   -1.73110e+01    4.83085e-06

           Step           Time
        2765000     5530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42044e+03    2.54165e+04    1.78098e+04    1.62731e+03   -4.34200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33299e+03    1.50666e+05    7.92174e+05   -4.43575e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21407e+04   -4.77948e+06    9.33359e+05   -3.84612e+06   -3.82988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11890e+02   -2.00972e+02   -8.25722e+01    4.80178e-06

           Step           Time
        2770000     5540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68610e+03    2.58622e+04    1.79224e+04    1.62925e+03   -4.19675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07702e+03    1.50039e+05    7.94343e+05   -4.43254e+04   -5.76526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23928e+04   -4.77383e+06    9.36572e+05   -3.83725e+06   -3.82976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.00682e+02   -7.30350e+01    4.76948e-06

           Step           Time
        2775000     5550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33977e+03    2.64675e+04    1.75581e+04    1.67132e+03   -4.28983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18196e+03    1.50407e+05    7.96196e+05   -4.43685e+04   -5.76624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21633e+04   -4.77291e+06    9.39587e+05   -3.83332e+06   -3.82979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13971e+02   -2.01072e+02    1.97085e+01    4.78163e-06

           Step           Time
        2780000     5560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58655e+03    2.63089e+04    1.76456e+04    1.66117e+03   -4.45937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96667e+03    1.50286e+05    7.92590e+05   -4.44452e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20318e+04   -4.77753e+06    9.38528e+05   -3.83900e+06   -3.82972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.01767e+02   -6.33289e+01    4.97085e-06

           Step           Time
        2785000     5570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45138e+03    2.60095e+04    1.76396e+04    1.57458e+03   -4.31807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22034e+03    1.49969e+05    7.93816e+05   -4.43595e+04   -5.76393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25485e+04   -4.77338e+06    9.34615e+05   -3.83876e+06   -3.82965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.00990e+02   -2.25541e+01    4.88993e-06

           Step           Time
        2790000     5580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62744e+03    2.60440e+04    1.76816e+04    1.62336e+03   -4.30509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11091e+03    1.49373e+05    7.92126e+05   -4.44032e+04   -5.76316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19743e+04   -4.77531e+06    9.36280e+05   -3.83903e+06   -3.82968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.01386e+02   -6.79483e+01    4.90430e-06

           Step           Time
        2795000     5590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76333e+03    2.61261e+04    1.75435e+04    1.67686e+03   -4.51050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08538e+03    1.50037e+05    7.99155e+05   -4.45214e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21517e+04   -4.77727e+06    9.38132e+05   -3.83914e+06   -3.82959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.02458e+02    6.06433e+01    4.84897e-06

           Step           Time
        2800000     5600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39506e+03    2.62915e+04    1.76432e+04    1.52480e+03   -4.21284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29219e+03    1.50219e+05    7.97645e+05   -4.44297e+04   -5.77304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21114e+04   -4.77856e+06    9.35605e+05   -3.84296e+06   -3.82951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.01626e+02    1.09548e+01    4.87920e-06

           Step           Time
        2805000     5610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59848e+03    2.60252e+04    1.76533e+04    1.57950e+03   -4.44022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05291e+03    1.50621e+05    7.92237e+05   -4.43951e+04   -5.76449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23488e+04   -4.77521e+06    9.34349e+05   -3.84086e+06   -3.82959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.01313e+02   -7.65984e+01    4.80789e-06

           Step           Time
        2810000     5620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58563e+03    2.61545e+04    1.76894e+04    1.57635e+03   -4.31548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20246e+03    1.50402e+05    7.99087e+05   -4.44037e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22035e+04   -4.77523e+06    9.39060e+05   -3.83617e+06   -3.82956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.01391e+02    6.75896e+01    4.78091e-06

           Step           Time
        2815000     5630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48102e+03    2.64219e+04    1.76688e+04    1.66341e+03   -4.21384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15903e+03    1.49945e+05    7.93467e+05   -4.44079e+04   -5.76573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23356e+04   -4.77521e+06    9.36566e+05   -3.83864e+06   -3.82953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01429e+02   -4.04222e+01    4.82634e-06

           Step           Time
        2820000     5640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30137e+03    2.57980e+04    1.78450e+04    1.64823e+03   -4.28535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13048e+03    1.50138e+05    7.93484e+05   -4.43714e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23369e+04   -4.77613e+06    9.34653e+05   -3.84148e+06   -3.82955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.01098e+02   -5.41079e+01    4.86494e-06

           Step           Time
        2825000     5650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48066e+03    2.58360e+04    1.76777e+04    1.60884e+03   -4.25709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28843e+03    1.50918e+05    7.97151e+05   -4.44657e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20217e+04   -4.77700e+06    9.37771e+05   -3.83923e+06   -3.82951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.01953e+02    6.53580e+01    4.79031e-06

           Step           Time
        2830000     5660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50689e+03    2.59270e+04    1.77815e+04    1.56119e+03   -4.27354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17067e+03    1.50487e+05    7.93669e+05   -4.43657e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22722e+04   -4.77861e+06    9.33801e+05   -3.84481e+06   -3.82942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.01046e+02   -7.92692e+01    4.68975e-06

           Step           Time
        2835000     5670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49251e+03    2.60639e+04    1.76628e+04    1.58757e+03   -4.29806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10802e+03    1.50908e+05    7.94118e+05   -4.43474e+04   -5.76552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20919e+04   -4.77413e+06    9.34703e+05   -3.83943e+06   -3.82945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.00881e+02   -4.92085e+01    4.81459e-06

           Step           Time
        2840000     5680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46194e+03    2.68279e+04    1.75344e+04    1.53547e+03   -4.37499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04689e+03    1.50222e+05    7.97249e+05   -4.44267e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21551e+04   -4.77795e+06    9.35311e+05   -3.84264e+06   -3.82937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.01599e+02   -5.20979e+00    4.75292e-06

           Step           Time
        2845000     5690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58146e+03    2.60976e+04    1.77381e+04    1.75479e+03   -4.32898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14182e+03    1.49906e+05    7.97095e+05   -4.44152e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24623e+04   -4.77507e+06    9.33549e+05   -3.84152e+06   -3.82931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11953e+02   -2.01495e+02    1.89676e+01    4.81069e-06

           Step           Time
        2850000     5700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66053e+03    2.57798e+04    1.77364e+04    1.65088e+03   -4.31972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16497e+03    1.50837e+05    7.95258e+05   -4.44130e+04   -5.76770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25619e+04   -4.77479e+06    9.35365e+05   -3.83942e+06   -3.82934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01475e+02   -1.91853e+01    4.81187e-06

           Step           Time
        2855000     5710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28428e+03    2.67030e+04    1.77488e+04    1.70197e+03   -4.33603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24345e+03    1.50543e+05    7.94947e+05   -4.44235e+04   -5.76406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22471e+04   -4.77140e+06    9.34390e+05   -3.83701e+06   -3.82930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.01570e+02    1.38367e+01    4.65720e-06

           Step           Time
        2860000     5720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21381e+03    2.57639e+04    1.75631e+04    1.62449e+03   -4.30776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29673e+03    1.50615e+05    7.96892e+05   -4.43934e+04   -5.77599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22029e+04   -4.78252e+06    9.35982e+05   -3.84654e+06   -3.82925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.01298e+02   -2.54456e+01    4.78175e-06

           Step           Time
        2865000     5730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48443e+03    2.58805e+04    1.76829e+04    1.59281e+03   -4.33819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94586e+03    1.50796e+05    7.97376e+05   -4.43985e+04   -5.77324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22618e+04   -4.77895e+06    9.34841e+05   -3.84411e+06   -3.82929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.01343e+02   -4.27126e+00    4.83904e-06

           Step           Time
        2870000     5740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46742e+03    2.62978e+04    1.77622e+04    1.60502e+03   -4.37051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19141e+03    1.50577e+05    8.00900e+05   -4.44071e+04   -5.77233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24457e+04   -4.77386e+06    9.35485e+05   -3.83838e+06   -3.82924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.01422e+02    5.31086e+01    4.92335e-06

           Step           Time
        2875000     5750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17688e+03    2.63704e+04    1.77107e+04    1.57242e+03   -4.37852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21158e+03    1.51213e+05    7.98824e+05   -4.43754e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21542e+04   -4.77569e+06    9.36412e+05   -3.83928e+06   -3.82920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.01134e+02    7.70253e+01    4.76067e-06

           Step           Time
        2880000     5760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64554e+03    2.61119e+04    1.80871e+04    1.72862e+03   -4.32833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32469e+03    1.50717e+05    8.00188e+05   -4.43878e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24058e+04   -4.77229e+06    9.36407e+05   -3.83588e+06   -3.82922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.01247e+02    6.71726e+01    4.89357e-06

           Step           Time
        2885000     5770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75253e+03    2.62829e+04    1.78682e+04    1.63931e+03   -4.29126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11335e+03    1.49962e+05    7.93174e+05   -4.44580e+04   -5.76519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22010e+04   -4.77494e+06    9.37079e+05   -3.83786e+06   -3.82922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01883e+02   -5.60135e+01    4.72180e-06

           Step           Time
        2890000     5780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66389e+03    2.57646e+04    1.79158e+04    1.62649e+03   -4.38876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15946e+03    1.50651e+05    7.96891e+05   -4.44018e+04   -5.76971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22739e+04   -4.77556e+06    9.38434e+05   -3.83712e+06   -3.82921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.01373e+02    4.14543e+00    4.80508e-06

           Step           Time
        2895000     5790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47158e+03    2.59910e+04    1.78540e+04    1.61217e+03   -4.38549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90333e+03    1.50408e+05    7.92775e+05   -4.44037e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21931e+04   -4.77820e+06    9.32927e+05   -3.84528e+06   -3.82917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11746e+02   -2.01391e+02   -7.65482e+01    4.77385e-06

Writing checkpoint, step 2897400 at Sun Mar 24 06:51:56 2024


           Step           Time
        2900000     5800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44967e+03    2.62262e+04    1.77024e+04    1.67254e+03   -4.34289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16952e+03    1.50480e+05    7.95642e+05   -4.43630e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19220e+04   -4.77942e+06    9.39032e+05   -3.84038e+06   -3.82920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.01022e+02   -4.43987e+01    4.81533e-06

           Step           Time
        2905000     5810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39590e+03    2.63928e+04    1.76539e+04    1.59014e+03   -4.34452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17123e+03    1.50198e+05    7.97852e+05   -4.44242e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20977e+04   -4.77565e+06    9.36366e+05   -3.83929e+06   -3.82916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01577e+02    3.43306e+01    4.94389e-06

           Step           Time
        2910000     5820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43522e+03    2.59209e+04    1.78028e+04    1.62297e+03   -4.28522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19467e+03    1.50574e+05    7.98495e+05   -4.43861e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23933e+04   -4.77498e+06    9.33656e+05   -3.84133e+06   -3.82909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.01231e+02    2.10985e+01    4.73534e-06

           Step           Time
        2915000     5830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60319e+03    2.61695e+04    1.75353e+04    1.45270e+03   -4.29333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15077e+03    1.50696e+05    7.98610e+05   -4.44659e+04   -5.77568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17946e+04   -4.78042e+06    9.35292e+05   -3.84513e+06   -3.82906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01954e+02    3.16016e+00    4.86513e-06

           Step           Time
        2920000     5840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27039e+03    2.59740e+04    1.78427e+04    1.64659e+03   -4.33867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19589e+03    1.51018e+05    7.94582e+05   -4.43824e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17161e+04   -4.77964e+06    9.36728e+05   -3.84292e+06   -3.82902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.01198e+02   -5.23712e+01    4.73873e-06

           Step           Time
        2925000     5850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70177e+03    2.61542e+04    1.76911e+04    1.64210e+03   -4.41659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03564e+03    1.50421e+05    8.01587e+05   -4.45014e+04   -5.77517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21122e+04   -4.77675e+06    9.34369e+05   -3.84238e+06   -3.82896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.02277e+02    5.13786e+01    4.84013e-06

           Step           Time
        2930000     5860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82956e+03    2.66274e+04    1.78391e+04    1.59902e+03   -4.35320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06296e+03    1.50188e+05    8.00178e+05   -4.44234e+04   -5.77575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22544e+04   -4.77795e+06    9.38908e+05   -3.83904e+06   -3.82892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.01570e+02    6.98208e+01    4.91860e-06

           Step           Time
        2935000     5870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47319e+03    2.56466e+04    1.77688e+04    1.56889e+03   -4.35324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27338e+03    1.51064e+05    7.96032e+05   -4.43991e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19855e+04   -4.77904e+06    9.34104e+05   -3.84494e+06   -3.82893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.01349e+02   -2.74185e+01    4.82588e-06

           Step           Time
        2940000     5880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19318e+03    2.61721e+04    1.74973e+04    1.64729e+03   -4.27930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99225e+03    1.50243e+05    7.94072e+05   -4.43815e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17995e+04   -4.77932e+06    9.35044e+05   -3.84428e+06   -3.82897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.01189e+02   -8.64447e+01    4.71643e-06

           Step           Time
        2945000     5890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77723e+03    2.59829e+04    1.78013e+04    1.64695e+03   -4.35773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18316e+03    1.50579e+05    8.02436e+05   -4.44850e+04   -5.77907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20272e+04   -4.77948e+06    9.38130e+05   -3.84135e+06   -3.82889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.02128e+02    9.00910e+01    4.75431e-06

           Step           Time
        2950000     5900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22738e+03    2.61800e+04    1.78287e+04    1.65349e+03   -4.32316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97573e+03    1.50700e+05    7.95631e+05   -4.44295e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21043e+04   -4.77633e+06    9.39379e+05   -3.83695e+06   -3.82894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13901e+02   -2.01625e+02   -3.40164e-01    4.82998e-06

           Step           Time
        2955000     5910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62914e+03    2.57300e+04    1.78270e+04    1.69079e+03   -4.30478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15070e+03    1.50600e+05    7.99547e+05   -4.44532e+04   -5.77495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19673e+04   -4.77857e+06    9.37125e+05   -3.84144e+06   -3.82887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.01839e+02    3.62420e+01    4.83319e-06

           Step           Time
        2960000     5920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52390e+03    2.65032e+04    1.78012e+04    1.63523e+03   -4.41312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05519e+03    1.50446e+05    7.98617e+05   -4.44020e+04   -5.77203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22265e+04   -4.77603e+06    9.38417e+05   -3.83762e+06   -3.82877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.01375e+02    1.22346e+01    4.80584e-06

           Step           Time
        2965000     5930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39709e+03    2.56151e+04    1.78122e+04    1.63497e+03   -4.31521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07561e+03    1.50772e+05    7.95859e+05   -4.44064e+04   -5.77351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20848e+04   -4.78098e+06    9.36560e+05   -3.84442e+06   -3.82886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.01415e+02   -2.05745e+01    4.74773e-06

           Step           Time
        2970000     5940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55995e+03    2.61940e+04    1.78374e+04    1.65840e+03   -4.37041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09890e+03    1.50804e+05    7.94427e+05   -4.44106e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19628e+04   -4.77705e+06    9.36305e+05   -3.84074e+06   -3.82881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01453e+02   -3.56392e+01    4.88073e-06

           Step           Time
        2975000     5950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47695e+03    2.62032e+04    1.77967e+04    1.59495e+03   -4.41397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06037e+03    1.50985e+05    7.96776e+05   -4.44573e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19825e+04   -4.77810e+06    9.36508e+05   -3.84159e+06   -3.82878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.01877e+02    4.80732e+01    4.77060e-06

           Step           Time
        2980000     5960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48346e+03    2.65275e+04    1.77319e+04    1.61181e+03   -4.34744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16632e+03    1.51017e+05    7.98894e+05   -4.44441e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21590e+04   -4.77610e+06    9.34132e+05   -3.84197e+06   -3.82872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.01757e+02    7.81909e+01    4.75788e-06

           Step           Time
        2985000     5970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56914e+03    2.62280e+04    1.77540e+04    1.67071e+03   -4.33594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92758e+03    1.50717e+05    7.98720e+05   -4.44559e+04   -5.77666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20318e+04   -4.78084e+06    9.37898e+05   -3.84294e+06   -3.82874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.01864e+02   -1.65102e+01    4.74511e-06

           Step           Time
        2990000     5980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61577e+03    2.59908e+04    1.75671e+04    1.57881e+03   -4.28624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04750e+03    1.50809e+05    7.96230e+05   -4.43984e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23313e+04   -4.77572e+06    9.34397e+05   -3.84132e+06   -3.82870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.01343e+02    5.32474e+00    4.78386e-06

           Step           Time
        2995000     5990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48341e+03    2.56955e+04    1.77709e+04    1.54562e+03   -4.45124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13286e+03    1.51168e+05    7.95108e+05   -4.43852e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23615e+04   -4.77555e+06    9.37469e+05   -3.83808e+06   -3.82873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.01223e+02   -2.85564e+01    4.76521e-06

           Step           Time
        3000000     6000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39060e+03    2.58839e+04    1.78090e+04    1.51490e+03   -4.28690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12586e+03    1.50690e+05    7.97438e+05   -4.44221e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19257e+04   -4.77869e+06    9.33773e+05   -3.84492e+06   -3.82863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12028e+02   -2.01558e+02    1.36030e+01    4.82009e-06

           Step           Time
        3005000     6010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26629e+03    2.61391e+04    1.75123e+04    1.51241e+03   -4.18163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11936e+03    1.50479e+05    7.93225e+05   -4.44167e+04   -5.76730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22651e+04   -4.77738e+06    9.37482e+05   -3.83990e+06   -3.82867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01509e+02   -4.12572e+01    4.84161e-06

           Step           Time
        3010000     6020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45134e+03    2.60953e+04    1.77654e+04    1.64745e+03   -4.27264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16011e+03    1.50180e+05    7.98756e+05   -4.43698e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23378e+04   -4.77473e+06    9.38654e+05   -3.83608e+06   -3.82857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.01084e+02    3.35916e+01    4.92770e-06

           Step           Time
        3015000     6030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36579e+03    2.60460e+04    1.77243e+04    1.59487e+03   -4.25087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13280e+03    1.50438e+05    7.95517e+05   -4.43818e+04   -5.77043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22534e+04   -4.77799e+06    9.36743e+05   -3.84125e+06   -3.82857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.01192e+02   -2.96883e+01    4.76034e-06

           Step           Time
        3020000     6040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37493e+03    2.58307e+04    1.77412e+04    1.53937e+03   -4.26847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24384e+03    1.50634e+05    8.00381e+05   -4.44958e+04   -5.77671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20499e+04   -4.77968e+06    9.34608e+05   -3.84507e+06   -3.82856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.02226e+02    7.09474e+01    4.77512e-06

           Step           Time
        3025000     6050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77226e+03    2.66215e+04    1.77725e+04    1.63276e+03   -4.43852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95448e+03    1.50755e+05    7.97271e+05   -4.44023e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19706e+04   -4.77560e+06    9.39933e+05   -3.83567e+06   -3.82853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14087e+02   -2.01378e+02   -1.20250e+01    4.92697e-06

           Step           Time
        3030000     6060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55043e+03    2.55346e+04    1.75907e+04    1.59519e+03   -4.26836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19370e+03    1.50991e+05    7.98938e+05   -4.43745e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22019e+04   -4.77785e+06    9.35619e+05   -3.84223e+06   -3.82847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01126e+02    3.63383e+01    4.82744e-06

           Step           Time
        3035000     6070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63773e+03    2.60740e+04    1.77648e+04    1.57336e+03   -4.31862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18975e+03    1.50721e+05    7.94908e+05   -4.43446e+04   -5.76833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24803e+04   -4.77564e+06    9.40771e+05   -3.83487e+06   -3.82845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14367e+02   -2.00856e+02   -5.56041e+01    4.86161e-06

           Step           Time
        3040000     6080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05876e+03    2.58169e+04    1.74881e+04    1.58897e+03   -4.28374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26039e+03    1.50441e+05    7.98515e+05   -4.44009e+04   -5.77727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21905e+04   -4.78260e+06    9.35831e+05   -3.84677e+06   -3.82846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.01366e+02    1.32902e+01    4.88824e-06

           Step           Time
        3045000     6090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53444e+03    2.56604e+04    1.76482e+04    1.58114e+03   -4.24128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13421e+03    1.50857e+05    7.93667e+05   -4.43591e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21164e+04   -4.77698e+06    9.38282e+05   -3.83870e+06   -3.82848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.00987e+02   -6.41199e+01    4.72504e-06

           Step           Time
        3050000     6100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31658e+03    2.60468e+04    1.76454e+04    1.62640e+03   -4.30029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25697e+03    1.51706e+05    7.93776e+05   -4.43328e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20473e+04   -4.77477e+06    9.35783e+05   -3.83899e+06   -3.82839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.00749e+02   -3.57701e+01    4.78308e-06

           Step           Time
        3055000     6110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61896e+03    2.59306e+04    1.78493e+04    1.63132e+03   -4.34934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06974e+03    1.50816e+05    7.98206e+05   -4.44758e+04   -5.77379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22735e+04   -4.77822e+06    9.39178e+05   -3.83904e+06   -3.82837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.02045e+02    2.92642e+01    4.76235e-06

           Step           Time
        3060000     6120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46372e+03    2.62494e+04    1.78833e+04    1.60196e+03   -4.37856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17828e+03    1.50456e+05    7.99481e+05   -4.44258e+04   -5.77299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23158e+04   -4.77617e+06    9.39650e+05   -3.83652e+06   -3.82836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13992e+02   -2.01591e+02    4.96035e+01    4.70004e-06

           Step           Time
        3065000     6130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49325e+03    2.60898e+04    1.75884e+04    1.54183e+03   -4.20112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21000e+03    1.50800e+05    7.94632e+05   -4.44437e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18991e+04   -4.77865e+06    9.36700e+05   -3.84195e+06   -3.82830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.01753e+02   -2.96904e+01    4.85835e-06

           Step           Time
        3070000     6140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36449e+03    2.61683e+04    1.77880e+04    1.59875e+03   -4.28650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23433e+03    1.50180e+05    7.94563e+05   -4.43924e+04   -5.76640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22984e+04   -4.77488e+06    9.35177e+05   -3.83970e+06   -3.82829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.01289e+02   -8.05733e+00    4.81813e-06

           Step           Time
        3075000     6150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59827e+03    2.60058e+04    1.78010e+04    1.68607e+03   -4.29917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30180e+03    1.50151e+05    7.98198e+05   -4.44155e+04   -5.77439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19670e+04   -4.77939e+06    9.38829e+05   -3.84056e+06   -3.82826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.01498e+02   -1.92435e+01    4.82032e-06

           Step           Time
        3080000     6160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82337e+03    2.61678e+04    1.79244e+04    1.66170e+03   -4.34655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20884e+03    1.50092e+05    7.98600e+05   -4.43708e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23522e+04   -4.77436e+06    9.37475e+05   -3.83688e+06   -3.82821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.01092e+02    3.43315e+01    4.67736e-06

Writing checkpoint, step 3080900 at Sun Mar 24 07:06:57 2024


           Step           Time
        3085000     6170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66804e+03    2.62834e+04    1.78015e+04    1.63014e+03   -4.25828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23780e+03    1.50196e+05    7.95458e+05   -4.43929e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24039e+04   -4.77496e+06    9.37491e+05   -3.83747e+06   -3.82818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.01293e+02    8.93445e+00    4.82994e-06

           Step           Time
        3090000     6180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42720e+03    2.56983e+04    1.76103e+04    1.57550e+03   -4.24202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20509e+03    1.50480e+05    7.97076e+05   -4.44949e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19866e+04   -4.77872e+06    9.34533e+05   -3.84418e+06   -3.82824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.02218e+02    1.93448e+01    4.73754e-06

           Step           Time
        3095000     6190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45112e+03    2.58011e+04    1.77624e+04    1.61873e+03   -4.27451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11868e+03    1.50139e+05    7.94954e+05   -4.43090e+04   -5.76569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20813e+04   -4.77434e+06    9.36233e+05   -3.83811e+06   -3.82823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.00534e+02   -9.70248e+00    4.90238e-06

           Step           Time
        3100000     6200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59964e+03    2.61593e+04    1.75883e+04    1.62007e+03   -4.33785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02705e+03    1.50247e+05    7.94998e+05   -4.43873e+04   -5.77270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20931e+04   -4.78109e+06    9.38826e+05   -3.84227e+06   -3.82828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.01242e+02   -6.13853e+01    4.85598e-06

           Step           Time
        3105000     6210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77316e+03    2.60483e+04    1.75988e+04    1.61207e+03   -4.27704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11679e+03    1.49862e+05    7.97376e+05   -4.44108e+04   -5.77232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24621e+04   -4.77815e+06    9.33723e+05   -3.84443e+06   -3.82812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12012e+02   -2.01455e+02   -5.98302e+00    4.65295e-06

           Step           Time
        3110000     6220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47953e+03    2.59980e+04    1.77129e+04    1.59618e+03   -4.28940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34380e+03    1.50073e+05    7.96081e+05   -4.43741e+04   -5.76608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21898e+04   -4.77327e+06    9.38109e+05   -3.83516e+06   -3.82819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.01123e+02    2.49450e+01    4.69928e-06

           Step           Time
        3115000     6230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53184e+03    2.62872e+04    1.76182e+04    1.51295e+03   -4.20325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24585e+03    1.50322e+05    7.94358e+05   -4.44220e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20039e+04   -4.77636e+06    9.35348e+05   -3.84101e+06   -3.82808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.01556e+02   -9.11259e+00    4.78118e-06

           Step           Time
        3120000     6240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56447e+03    2.56420e+04    1.78506e+04    1.70241e+03   -4.21322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13567e+03    1.50478e+05    7.94985e+05   -4.43986e+04   -5.76598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21833e+04   -4.77404e+06    9.37598e+05   -3.83645e+06   -3.82817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.01345e+02   -3.99083e+01    4.82555e-06

           Step           Time
        3125000     6250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48932e+03    2.63372e+04    1.76359e+04    1.64230e+03   -4.26955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22302e+03    1.49687e+05    7.99125e+05   -4.43819e+04   -5.77593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27572e+04   -4.77968e+06    9.37424e+05   -3.84226e+06   -3.82811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.01193e+02    1.01786e+01    4.68321e-06

           Step           Time
        3130000     6260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32813e+03    2.60091e+04    1.77331e+04    1.64803e+03   -4.34846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22133e+03    1.50010e+05    7.96250e+05   -4.44666e+04   -5.77088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22144e+04   -4.77828e+06    9.35946e+05   -3.84233e+06   -3.82804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.01961e+02    2.10181e+01    4.68427e-06

           Step           Time
        3135000     6270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41775e+03    2.64984e+04    1.76518e+04    1.61137e+03   -4.28842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15823e+03    1.49884e+05    7.99143e+05   -4.44013e+04   -5.77215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20410e+04   -4.77644e+06    9.36968e+05   -3.83947e+06   -3.82803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.01369e+02    3.76853e+01    4.86661e-06

           Step           Time
        3140000     6280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67203e+03    2.62127e+04    1.77188e+04    1.64298e+03   -4.30613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06124e+03    1.50077e+05    8.02985e+05   -4.43603e+04   -5.77615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23907e+04   -4.77606e+06    9.38413e+05   -3.83764e+06   -3.82801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.00998e+02    7.84713e+01    4.83331e-06

           Step           Time
        3145000     6290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29814e+03    2.57482e+04    1.76838e+04    1.62445e+03   -4.31089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10954e+03    1.50092e+05    8.01280e+05   -4.44327e+04   -5.77502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19630e+04   -4.77797e+06    9.34836e+05   -3.84313e+06   -3.82802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.01654e+02    7.70608e+01    5.04527e-06

           Step           Time
        3150000     6300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57678e+03    2.62285e+04    1.77445e+04    1.71191e+03   -4.39470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20363e+03    1.50181e+05    7.97009e+05   -4.44351e+04   -5.76976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77578e+06    9.35437e+05   -3.84034e+06   -3.82792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.01676e+02    1.18865e+01    4.79652e-06

           Step           Time
        3155000     6310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79372e+03    2.60740e+04    1.76520e+04    1.70262e+03   -4.39471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22150e+03    1.49647e+05    7.95701e+05   -4.43829e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23309e+04   -4.77900e+06    9.38270e+05   -3.84073e+06   -3.82794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.01202e+02   -2.68116e+01    4.84700e-06

           Step           Time
        3160000     6320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51587e+03    2.62492e+04    1.76045e+04    1.60093e+03   -4.26151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04536e+03    1.49900e+05    7.95730e+05   -4.45194e+04   -5.77715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20696e+04   -4.78522e+06    9.36315e+05   -3.84890e+06   -3.82787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.02440e+02   -4.21767e+01    4.72934e-06

           Step           Time
        3165000     6330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40943e+03    2.56219e+04    1.76471e+04    1.63394e+03   -4.23324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31513e+03    1.49768e+05    7.98343e+05   -4.44863e+04   -5.77791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22666e+04   -4.78363e+06    9.34125e+05   -3.84950e+06   -3.82786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.02140e+02    3.84215e+01    4.80159e-06

           Step           Time
        3170000     6340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53293e+03    2.61153e+04    1.75715e+04    1.58050e+03   -4.24686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11550e+03    1.50217e+05    7.99093e+05   -4.44194e+04   -5.77465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22592e+04   -4.77883e+06    9.40776e+05   -3.83805e+06   -3.82792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14368e+02   -2.01533e+02    4.19986e+01    4.86289e-06

           Step           Time
        3175000     6350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29252e+03    2.65638e+04    1.76510e+04    1.53816e+03   -4.28243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15089e+03    1.50020e+05    7.94354e+05   -4.44352e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21291e+04   -4.77656e+06    9.35491e+05   -3.84107e+06   -3.82790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.01676e+02   -7.81131e+00    4.90271e-06

           Step           Time
        3180000     6360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33258e+03    2.62771e+04    1.78027e+04    1.61599e+03   -4.29869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19858e+03    1.50218e+05    7.96172e+05   -4.43897e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21109e+04   -4.77561e+06    9.38990e+05   -3.83662e+06   -3.82787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.01264e+02    5.34058e-03    4.75148e-06

           Step           Time
        3185000     6370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29605e+03    2.63158e+04    1.77636e+04    1.59149e+03   -4.26533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08767e+03    1.49839e+05    7.99802e+05   -4.43474e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25403e+04   -4.77222e+06    9.37001e+05   -3.83522e+06   -3.82783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.00881e+02    7.11048e+01    4.68239e-06

           Step           Time
        3190000     6380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26115e+03    2.61462e+04    1.75221e+04    1.59578e+03   -4.32553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11002e+03    1.49962e+05    7.94842e+05   -4.44050e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23526e+04   -4.77600e+06    9.35366e+05   -3.84064e+06   -3.82780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01402e+02   -1.79320e+01    4.87951e-06

           Step           Time
        3195000     6390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59491e+03    2.60122e+04    1.78497e+04    1.61346e+03   -4.32147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07439e+03    1.50292e+05    7.96492e+05   -4.44138e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24005e+04   -4.77837e+06    9.35599e+05   -3.84278e+06   -3.82778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.01482e+02   -3.84053e+01    4.77010e-06

           Step           Time
        3200000     6400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43230e+03    2.57753e+04    1.79011e+04    1.52512e+03   -4.23606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13524e+03    1.50612e+05    7.98172e+05   -4.43950e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22172e+04   -4.77661e+06    9.33613e+05   -3.84299e+06   -3.82774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11975e+02   -2.01312e+02    1.91236e+01    4.82058e-06

           Step           Time
        3205000     6410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40418e+03    2.62081e+04    1.76864e+04    1.59693e+03   -4.36473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17818e+03    1.50119e+05    7.99103e+05   -4.44052e+04   -5.76999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23793e+04   -4.77408e+06    9.37522e+05   -3.83656e+06   -3.82774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.01404e+02    6.18033e+01    4.73411e-06

           Step           Time
        3210000     6420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44302e+03    2.57774e+04    1.77620e+04    1.65765e+03   -4.36335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22071e+03    1.50245e+05    7.97273e+05   -4.44546e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20133e+04   -4.77722e+06    9.32886e+05   -3.84434e+06   -3.82770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11732e+02   -2.01852e+02    1.19444e+01    4.94137e-06

           Step           Time
        3215000     6430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55885e+03    2.58360e+04    1.78191e+04    1.59093e+03   -4.36952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12794e+03    1.49732e+05    7.97454e+05   -4.43948e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19412e+04   -4.77856e+06    9.36394e+05   -3.84217e+06   -3.82770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.01310e+02   -8.55113e+00    4.89086e-06

           Step           Time
        3220000     6440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29656e+03    2.63267e+04    1.79163e+04    1.48840e+03   -4.32603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19925e+03    1.49725e+05    7.94492e+05   -4.44059e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22119e+04   -4.77621e+06    9.35852e+05   -3.84036e+06   -3.82767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.01411e+02   -2.73305e+01    4.77034e-06

           Step           Time
        3225000     6450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52964e+03    2.58464e+04    1.76955e+04    1.69218e+03   -4.38849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10202e+03    1.49441e+05    7.98248e+05   -4.43796e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20307e+04   -4.77787e+06    9.37159e+05   -3.84071e+06   -3.82770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.01173e+02   -8.58807e+00    4.73749e-06

           Step           Time
        3230000     6460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47126e+03    2.68231e+04    1.77708e+04    1.55906e+03   -4.32688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11082e+03    1.50152e+05    7.96552e+05   -4.43825e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22406e+04   -4.77110e+06    9.37604e+05   -3.83350e+06   -3.82760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01198e+02    2.31323e+01    4.76907e-06

           Step           Time
        3235000     6470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62768e+03    2.60711e+04    1.77819e+04    1.63254e+03   -4.30770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07249e+03    1.50671e+05    7.97175e+05   -4.44012e+04   -5.76729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24030e+04   -4.77257e+06    9.37770e+05   -3.83480e+06   -3.82762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.01368e+02    2.36509e+01    4.71517e-06

           Step           Time
        3240000     6480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48141e+03    2.57327e+04    1.78217e+04    1.53729e+03   -4.40321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14895e+03    1.50814e+05    7.99764e+05   -4.43805e+04   -5.77780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20258e+04   -4.78126e+06    9.37381e+05   -3.84388e+06   -3.82764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.01181e+02    2.40862e+01    4.83312e-06

           Step           Time
        3245000     6490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41770e+03    2.57776e+04    1.80810e+04    1.56252e+03   -4.30199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08881e+03    1.50382e+05    7.94487e+05   -4.43581e+04   -5.76659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23855e+04   -4.77506e+06    9.36614e+05   -3.83845e+06   -3.82765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.00978e+02   -5.59231e+01    4.76632e-06

           Step           Time
        3250000     6500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23459e+03    2.62108e+04    1.77848e+04    1.64352e+03   -4.29480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20163e+03    1.50637e+05    7.96550e+05   -4.44233e+04   -5.76704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20861e+04   -4.77341e+06    9.35697e+05   -3.83771e+06   -3.82756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.01568e+02    3.81746e+01    4.85155e-06

           Step           Time
        3255000     6510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43196e+03    2.61624e+04    1.78000e+04    1.53016e+03   -4.21981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20920e+03    1.50216e+05    7.94968e+05   -4.43580e+04   -5.76545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22040e+04   -4.77351e+06    9.35745e+05   -3.83776e+06   -3.82755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.00977e+02   -2.62894e+01    4.86624e-06

           Step           Time
        3260000     6520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36112e+03    2.61254e+04    1.78516e+04    1.65679e+03   -4.40383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24184e+03    1.50279e+05    7.96792e+05   -4.43719e+04   -5.76575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21081e+04   -4.77211e+06    9.35724e+05   -3.83639e+06   -3.82753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01103e+02    2.21477e+01    4.91749e-06

           Step           Time
        3265000     6530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27684e+03    2.60417e+04    1.77325e+04    1.57203e+03   -4.45992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15274e+03    1.50566e+05    7.93873e+05   -4.43985e+04   -5.76469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21276e+04   -4.77421e+06    9.38474e+05   -3.83573e+06   -3.82755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.01344e+02   -6.13962e+00    4.84070e-06

           Step           Time
        3270000     6540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58178e+03    2.59353e+04    1.77451e+04    1.68122e+03   -4.31384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25605e+03    1.50314e+05    7.94807e+05   -4.43698e+04   -5.76811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22343e+04   -4.77624e+06    9.35828e+05   -3.84041e+06   -3.82749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01084e+02   -4.84757e+01    4.90661e-06

Writing checkpoint, step 3271700 at Sun Mar 24 07:21:56 2024


           Step           Time
        3275000     6550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32814e+03    2.59195e+04    1.78925e+04    1.63443e+03   -4.28768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14306e+03    1.50906e+05    7.95350e+05   -4.44074e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19855e+04   -4.77595e+06    9.38428e+05   -3.83752e+06   -3.82748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.01424e+02   -5.42667e+00    4.81437e-06

           Step           Time
        3280000     6560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30439e+03    2.63354e+04    1.78517e+04    1.60020e+03   -4.42866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14525e+03    1.50468e+05    7.99023e+05   -4.44007e+04   -5.77118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22310e+04   -4.77505e+06    9.38219e+05   -3.83683e+06   -3.82747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.01364e+02    5.98760e+01    4.78119e-06

           Step           Time
        3285000     6570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55072e+03    2.66060e+04    1.77413e+04    1.62788e+03   -4.27999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25963e+03    1.50167e+05    7.91626e+05   -4.43720e+04   -5.75923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23880e+04   -4.76992e+06    9.36499e+05   -3.83342e+06   -3.82745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.01104e+02   -3.47810e+01    4.73505e-06

           Step           Time
        3290000     6580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22254e+03    2.57622e+04    1.76823e+04    1.53170e+03   -4.32397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27038e+03    1.50763e+05    7.96691e+05   -4.43998e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21558e+04   -4.77858e+06    9.34003e+05   -3.84458e+06   -3.82741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12105e+02   -2.01356e+02    1.36441e+01    4.81430e-06

           Step           Time
        3295000     6590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51657e+03    2.59723e+04    1.75224e+04    1.55925e+03   -4.27808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20116e+03    1.50251e+05    7.97194e+05   -4.43793e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23931e+04   -4.77685e+06    9.37174e+05   -3.83967e+06   -3.82738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.01170e+02    2.90589e+01    4.85536e-06

           Step           Time
        3300000     6600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65708e+03    2.58942e+04    1.74657e+04    1.57779e+03   -4.36456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21364e+03    1.50272e+05    7.96560e+05   -4.43908e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23643e+04   -4.77662e+06    9.33328e+05   -3.84330e+06   -3.82735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11879e+02   -2.01274e+02   -6.60619e+00    4.80544e-06

           Step           Time
        3305000     6610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71292e+03    2.57221e+04    1.78856e+04    1.50630e+03   -4.43045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14498e+03    1.49929e+05    7.96185e+05   -4.44328e+04   -5.77192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21353e+04   -4.77956e+06    9.35105e+05   -3.84446e+06   -3.82739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12473e+02   -2.01654e+02   -7.89780e+00    4.84680e-06

           Step           Time
        3310000     6620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51013e+03    2.65458e+04    1.76447e+04    1.53812e+03   -4.34459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16877e+03    1.50622e+05    7.93821e+05   -4.43811e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21913e+04   -4.77326e+06    9.41109e+05   -3.83216e+06   -3.82736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14480e+02   -2.01186e+02   -2.33056e+01    4.79190e-06

           Step           Time
        3315000     6630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55777e+03    2.58073e+04    1.79196e+04    1.61776e+03   -4.46652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13851e+03    1.50722e+05    7.95053e+05   -4.44002e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22751e+04   -4.77717e+06    9.32926e+05   -3.84424e+06   -3.82733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11745e+02   -2.01359e+02   -3.82781e+01    4.68615e-06

           Step           Time
        3320000     6640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35973e+03    2.63740e+04    1.76431e+04    1.59408e+03   -4.36859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04284e+03    1.50330e+05    7.95062e+05   -4.43624e+04   -5.76688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18641e+04   -4.77534e+06    9.37444e+05   -3.83790e+06   -3.82731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.01017e+02   -5.48203e+01    4.88156e-06

           Step           Time
        3325000     6650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49048e+03    2.62135e+04    1.79053e+04    1.64645e+03   -4.44126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03908e+03    1.49802e+05    7.97394e+05   -4.44326e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22627e+04   -4.77806e+06    9.36872e+05   -3.84119e+06   -3.82727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.01653e+02   -3.88745e+00    4.79957e-06

           Step           Time
        3330000     6660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28350e+03    2.61655e+04    1.77066e+04    1.70927e+03   -4.47926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26290e+03    1.49829e+05    7.94669e+05   -4.43432e+04   -5.76534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20901e+04   -4.77445e+06    9.36006e+05   -3.83844e+06   -3.82727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.00843e+02   -9.13162e+00    5.00547e-06

           Step           Time
        3335000     6670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41688e+03    2.61367e+04    1.75965e+04    1.58851e+03   -4.34328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11606e+03    1.50137e+05    7.94642e+05   -4.43625e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21394e+04   -4.77692e+06    9.37781e+05   -3.83914e+06   -3.82728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01018e+02   -6.79607e+01    4.91590e-06

           Step           Time
        3340000     6680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49323e+03    2.60378e+04    1.75607e+04    1.69540e+03   -4.38546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10262e+03    1.49891e+05    8.00148e+05   -4.43897e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23168e+04   -4.77782e+06    9.35357e+05   -3.84246e+06   -3.82718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.01264e+02    3.49198e+01    4.79170e-06

           Step           Time
        3345000     6690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26152e+03    2.58761e+04    1.76483e+04    1.52335e+03   -4.33934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19192e+03    1.50168e+05    7.98577e+05   -4.43818e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22273e+04   -4.77711e+06    9.34668e+05   -3.84244e+06   -3.82717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.01192e+02    2.71084e+01    4.79993e-06

           Step           Time
        3350000     6700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74266e+03    2.61515e+04    1.77537e+04    1.55825e+03   -4.34259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25848e+03    1.50038e+05    7.98522e+05   -4.43860e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22271e+04   -4.77444e+06    9.35410e+05   -3.83904e+06   -3.82709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.01230e+02    2.82859e+01    4.78008e-06

           Step           Time
        3355000     6710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54349e+03    2.58582e+04    1.78002e+04    1.60323e+03   -4.43355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14153e+03    1.50074e+05    7.94208e+05   -4.43415e+04   -5.76467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23538e+04   -4.77386e+06    9.36993e+05   -3.83687e+06   -3.82715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.00828e+02   -5.06029e+01    4.92278e-06

           Step           Time
        3360000     6720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53684e+03    2.60371e+04    1.77958e+04    1.56396e+03   -4.32601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99066e+03    1.50127e+05    7.92487e+05   -4.43957e+04   -5.75996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27661e+04   -4.77037e+06    9.34652e+05   -3.83572e+06   -3.82712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.01318e+02   -4.23070e+01    4.80702e-06

           Step           Time
        3365000     6730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74536e+03    2.58549e+04    1.76725e+04    1.59099e+03   -4.39452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12455e+03    1.50293e+05    7.98490e+05   -4.43929e+04   -5.77488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22580e+04   -4.77964e+06    9.36043e+05   -3.84360e+06   -3.82708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.01293e+02   -1.72218e+01    4.72087e-06

           Step           Time
        3370000     6740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48821e+03    2.58644e+04    1.77841e+04    1.60432e+03   -4.36170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02379e+03    1.51115e+05    7.97718e+05   -4.44746e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19612e+04   -4.77629e+06    9.36965e+05   -3.83933e+06   -3.82701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.02034e+02    3.01965e+01    4.86626e-06

           Step           Time
        3375000     6750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59194e+03    2.63473e+04    1.77158e+04    1.68494e+03   -4.33893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16428e+03    1.50192e+05    7.95525e+05   -4.43872e+04   -5.77036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21789e+04   -4.77769e+06    9.39980e+05   -3.83771e+06   -3.82704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.01241e+02   -1.45145e+01    4.80759e-06

           Step           Time
        3380000     6760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57233e+03    2.63000e+04    1.78279e+04    1.46446e+03   -4.30996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10713e+03    1.50050e+05    7.94710e+05   -4.43800e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21117e+04   -4.77700e+06    9.38249e+05   -3.83876e+06   -3.82701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.01176e+02   -2.90359e+01    4.95176e-06

           Step           Time
        3385000     6770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51726e+03    2.61066e+04    1.77554e+04    1.54491e+03   -4.35399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18538e+03    1.49978e+05    7.97845e+05   -4.43473e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24201e+04   -4.77411e+06    9.37058e+05   -3.83705e+06   -3.82700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.00880e+02   -6.34558e+00    4.85551e-06

           Step           Time
        3390000     6780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43832e+03    2.60882e+04    1.76060e+04    1.54085e+03   -4.32000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27106e+03    1.49738e+05    7.95677e+05   -4.44459e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21047e+04   -4.77581e+06    9.35286e+05   -3.84052e+06   -3.82700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01774e+02    1.40273e+01    4.75813e-06

           Step           Time
        3395000     6790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20518e+03    2.67799e+04    1.77758e+04    1.60845e+03   -4.35350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11087e+03    1.50126e+05    7.95813e+05   -4.43976e+04   -5.76601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24887e+04   -4.77285e+06    9.33517e+05   -3.83933e+06   -3.82685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.01335e+02   -6.17151e+00    4.93191e-06

           Step           Time
        3400000     6800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78693e+03    2.61386e+04    1.78713e+04    1.74623e+03   -4.46960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07088e+03    1.50495e+05    7.98216e+05   -4.43500e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21190e+04   -4.77207e+06    9.37135e+05   -3.83493e+06   -3.82693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.00904e+02    2.35819e+01    4.89095e-06

           Step           Time
        3405000     6810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50154e+03    2.60097e+04    1.76869e+04    1.56408e+03   -4.40050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15287e+03    1.50028e+05    8.00743e+05   -4.44510e+04   -5.77684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21239e+04   -4.77989e+06    9.34651e+05   -3.84523e+06   -3.82685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.01820e+02    5.43817e+01    4.80201e-06

           Step           Time
        3410000     6820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44407e+03    2.62688e+04    1.77519e+04    1.56940e+03   -4.42151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12581e+03    1.49961e+05    7.97740e+05   -4.44734e+04   -5.77201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21555e+04   -4.77789e+06    9.38956e+05   -3.83893e+06   -3.82689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.02022e+02    2.89793e+01    4.77086e-06

           Step           Time
        3415000     6830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30674e+03    2.64787e+04    1.79157e+04    1.66403e+03   -4.54290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04588e+03    1.51025e+05    7.98346e+05   -4.43979e+04   -5.77531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23218e+04   -4.77915e+06    9.36991e+05   -3.84216e+06   -3.82686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.01338e+02    1.19422e+01    4.77016e-06

           Step           Time
        3420000     6840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92538e+03    2.64096e+04    1.77347e+04    1.54419e+03   -4.35469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07868e+03    1.49598e+05    7.92565e+05   -4.43711e+04   -5.76410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23163e+04   -4.77466e+06    9.39518e+05   -3.83514e+06   -3.82680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.01096e+02   -6.99211e+01    4.87897e-06

           Step           Time
        3425000     6850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37462e+03    2.57830e+04    1.77435e+04    1.56851e+03   -4.35693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07080e+03    1.49889e+05    7.95087e+05   -4.43998e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77817e+06    9.36663e+05   -3.84151e+06   -3.82674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.01355e+02   -2.75246e+01    4.72043e-06

           Step           Time
        3430000     6860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47430e+03    2.61136e+04    1.76287e+04    1.67829e+03   -4.36338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13271e+03    1.50563e+05    7.96305e+05   -4.43921e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23452e+04   -4.77542e+06    9.37918e+05   -3.83751e+06   -3.82674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.01285e+02    2.94408e+00    4.88857e-06

           Step           Time
        3435000     6870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29619e+03    2.62539e+04    1.76789e+04    1.58358e+03   -4.36333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32262e+03    1.50061e+05    8.06067e+05   -4.44318e+04   -5.78163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22144e+04   -4.77895e+06    9.37121e+05   -3.84183e+06   -3.82667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.01646e+02    1.49892e+02    4.78390e-06

           Step           Time
        3440000     6880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73709e+03    2.61282e+04    1.75965e+04    1.59441e+03   -4.39120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03662e+03    1.50597e+05    7.91690e+05   -4.43354e+04   -5.76594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24010e+04   -4.77688e+06    9.36734e+05   -3.84015e+06   -3.82666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.00772e+02   -1.28030e+02    4.86390e-06

           Step           Time
        3445000     6890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62219e+03    2.60937e+04    1.77248e+04    1.59311e+03   -4.43913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01799e+03    1.50070e+05    7.97920e+05   -4.43792e+04   -5.77088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22117e+04   -4.77645e+06    9.37997e+05   -3.83845e+06   -3.82665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.01169e+02    1.55755e+01    4.84239e-06

           Step           Time
        3450000     6900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52497e+03    2.61726e+04    1.77157e+04    1.61896e+03   -4.40160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06453e+03    1.50316e+05    7.98380e+05   -4.43926e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23102e+04   -4.77692e+06    9.35828e+05   -3.84109e+06   -3.82664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01290e+02    1.79316e+01    4.76333e-06

           Step           Time
        3455000     6910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50736e+03    2.63290e+04    1.75385e+04    1.61284e+03   -4.32917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03757e+03    1.50457e+05    7.99365e+05   -4.44327e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20644e+04   -4.77675e+06    9.35605e+05   -3.84115e+06   -3.82657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.01653e+02    5.74226e+01    4.78092e-06

Writing checkpoint, step 3455100 at Sun Mar 24 07:36:58 2024


           Step           Time
        3460000     6920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67477e+03    2.63948e+04    1.75876e+04    1.58601e+03   -4.46146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25429e+03    1.50013e+05    7.92164e+05   -4.43769e+04   -5.76437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20194e+04   -4.77551e+06    9.35352e+05   -3.84016e+06   -3.82655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.01148e+02   -8.68915e+01    4.72251e-06

           Step           Time
        3465000     6930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68869e+03    2.59969e+04    1.78257e+04    1.71370e+03   -4.51136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16902e+03    1.49763e+05    7.96457e+05   -4.44170e+04   -5.76335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23711e+04   -4.77030e+06    9.35166e+05   -3.83513e+06   -3.82657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.01511e+02    1.76529e+01    4.74883e-06

           Step           Time
        3470000     6940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46107e+03    2.64684e+04    1.76288e+04    1.61973e+03   -4.32982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18341e+03    1.49743e+05    7.98774e+05   -4.43581e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21485e+04   -4.77337e+06    9.38206e+05   -3.83516e+06   -3.82649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13510e+02   -2.00978e+02    5.07824e+01    4.84080e-06

           Step           Time
        3475000     6950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45107e+03    2.60186e+04    1.78511e+04    1.70457e+03   -4.31406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25254e+03    1.50095e+05    7.95908e+05   -4.44153e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19739e+04   -4.77747e+06    9.39060e+05   -3.83841e+06   -3.82659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.01496e+02    1.01858e+01    4.82256e-06

           Step           Time
        3480000     6960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27570e+03    2.65025e+04    1.77208e+04    1.52569e+03   -4.36512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02025e+03    1.50049e+05    7.95712e+05   -4.44451e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21795e+04   -4.77982e+06    9.36540e+05   -3.84328e+06   -3.82649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.01766e+02   -2.97766e+00    4.76616e-06

           Step           Time
        3485000     6970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47283e+03    2.60417e+04    1.78408e+04    1.67693e+03   -4.34335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12275e+03    1.50423e+05    7.91244e+05   -4.44133e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23434e+04   -4.77781e+06    9.36293e+05   -3.84152e+06   -3.82642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01478e+02   -8.90459e+01    4.74098e-06

           Step           Time
        3490000     6980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33504e+03    2.60663e+04    1.76546e+04    1.62761e+03   -4.37289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16258e+03    1.50198e+05    7.99750e+05   -4.44159e+04   -5.77679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23025e+04   -4.78048e+06    9.36375e+05   -3.84410e+06   -3.82644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.01501e+02    2.70486e+01    4.80178e-06

           Step           Time
        3495000     6990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52409e+03    2.63420e+04    1.75410e+04    1.62686e+03   -4.39721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29661e+03    1.49937e+05    7.97398e+05   -4.44169e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24878e+04   -4.77629e+06    9.38030e+05   -3.83826e+06   -3.82637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.01511e+02    2.86320e+01    4.81938e-06

           Step           Time
        3500000     7000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39535e+03    2.60292e+04    1.77223e+04    1.59413e+03   -4.51721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19096e+03    1.50442e+05    7.96999e+05   -4.43996e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22037e+04   -4.77527e+06    9.38355e+05   -3.83692e+06   -3.82642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.01354e+02    1.21266e+01    4.80163e-06

           Step           Time
        3505000     7010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65273e+03    2.59574e+04    1.74290e+04    1.63157e+03   -4.28553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12493e+03    1.50603e+05    7.94235e+05   -4.44026e+04   -5.76386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22051e+04   -4.77271e+06    9.37399e+05   -3.83531e+06   -3.82642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.01381e+02   -3.73058e+00    4.91806e-06

           Step           Time
        3510000     7020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48178e+03    2.60207e+04    1.76151e+04    1.68436e+03   -4.44605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05006e+03    1.50881e+05    7.97792e+05   -4.44462e+04   -5.77342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20771e+04   -4.77871e+06    9.36953e+05   -3.84176e+06   -3.82638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.01776e+02    2.38594e+01    4.72318e-06

           Step           Time
        3515000     7030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71560e+03    2.61394e+04    1.76671e+04    1.56003e+03   -4.48672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28980e+03    1.50625e+05    7.97937e+05   -4.43707e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24514e+04   -4.77543e+06    9.38295e+05   -3.83713e+06   -3.82634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.01092e+02    3.21149e+01    4.77213e-06

           Step           Time
        3520000     7040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51823e+03    2.64613e+04    1.76438e+04    1.53315e+03   -4.34534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20958e+03    1.50207e+05    8.04028e+05   -4.44452e+04   -5.78427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19705e+04   -4.78349e+06    9.36844e+05   -3.84665e+06   -3.82632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.01767e+02    9.75914e+01    4.67212e-06

           Step           Time
        3525000     7050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29220e+03    2.57454e+04    1.77402e+04    1.55843e+03   -4.31542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11057e+03    1.50716e+05    7.98452e+05   -4.44213e+04   -5.77567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22512e+04   -4.78055e+06    9.36468e+05   -3.84408e+06   -3.82631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.01551e+02    2.03572e+01    4.72992e-06

           Step           Time
        3530000     7060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68051e+03    2.55823e+04    1.76782e+04    1.57458e+03   -4.28497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21905e+03    1.49793e+05    7.93768e+05   -4.44245e+04   -5.76721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21096e+04   -4.77751e+06    9.37031e+05   -3.84048e+06   -3.82632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.01579e+02   -6.35494e+01    4.85301e-06

           Step           Time
        3535000     7070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52180e+03    2.58783e+04    1.80268e+04    1.76304e+03   -4.40579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12471e+03    1.49909e+05    7.96267e+05   -4.44392e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22135e+04   -4.77599e+06    9.38032e+05   -3.83795e+06   -3.82628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.01713e+02    2.11048e+01    4.82106e-06

           Step           Time
        3540000     7080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41778e+03    2.61456e+04    1.76691e+04    1.72193e+03   -4.30279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08535e+03    1.49967e+05    7.98271e+05   -4.43651e+04   -5.77359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18800e+04   -4.77910e+06    9.37131e+05   -3.84197e+06   -3.82630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.01041e+02   -1.04944e+01    4.85766e-06

           Step           Time
        3545000     7090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38333e+03    2.59864e+04    1.76869e+04    1.54315e+03   -4.39316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02658e+03    1.50448e+05    7.98438e+05   -4.44369e+04   -5.77497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23622e+04   -4.77992e+06    9.36495e+05   -3.84343e+06   -3.82626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01692e+02    4.82072e+00    4.75942e-06

           Step           Time
        3550000     7100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42038e+03    2.62184e+04    1.76576e+04    1.59047e+03   -4.48381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97997e+03    1.50310e+05    7.99381e+05   -4.44109e+04   -5.77084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23434e+04   -4.77484e+06    9.36760e+05   -3.83808e+06   -3.82618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.01456e+02    5.75073e+01    4.80885e-06

           Step           Time
        3555000     7110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46766e+03    2.58756e+04    1.76232e+04    1.55112e+03   -4.32376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09913e+03    1.50946e+05    7.97325e+05   -4.43614e+04   -5.77187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22668e+04   -4.77740e+06    9.36476e+05   -3.84093e+06   -3.82619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01007e+02   -1.46915e+01    4.66084e-06

           Step           Time
        3560000     7120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74426e+03    2.63625e+04    1.76822e+04    1.65873e+03   -4.38724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18451e+03    1.50117e+05    7.93813e+05   -4.43934e+04   -5.76484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22716e+04   -4.77379e+06    9.36436e+05   -3.83735e+06   -3.82616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01297e+02   -3.17947e+01    4.80732e-06

           Step           Time
        3565000     7130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40453e+03    2.62952e+04    1.76767e+04    1.69063e+03   -4.32476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00572e+03    1.50829e+05    7.97516e+05   -4.43781e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22819e+04   -4.77502e+06    9.37842e+05   -3.83718e+06   -3.82620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.01159e+02    4.07590e+01    4.64462e-06

           Step           Time
        3570000     7140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60787e+03    2.59419e+04    1.78215e+04    1.72307e+03   -4.33023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13232e+03    1.50501e+05    7.97048e+05   -4.43976e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21328e+04   -4.77651e+06    9.39989e+05   -3.83652e+06   -3.82619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14105e+02   -2.01336e+02    3.77086e+00    4.81659e-06

           Step           Time
        3575000     7150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60564e+03    2.67190e+04    1.77071e+04    1.61916e+03   -4.41015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02162e+03    1.50408e+05    7.95546e+05   -4.43198e+04   -5.76592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77284e+06    9.35432e+05   -3.83741e+06   -3.82614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.00631e+02   -3.72900e+01    4.73326e-06

           Step           Time
        3580000     7160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47261e+03    2.58511e+04    1.79487e+04    1.55266e+03   -4.48366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16401e+03    1.50385e+05    7.94857e+05   -4.43510e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21117e+04   -4.77556e+06    9.37319e+05   -3.83824e+06   -3.82617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.00913e+02   -4.97378e+01    4.86491e-06

           Step           Time
        3585000     7170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67327e+03    2.64124e+04    1.79809e+04    1.55535e+03   -4.44258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19300e+03    1.50486e+05    7.99118e+05   -4.44444e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21604e+04   -4.77616e+06    9.39280e+05   -3.83688e+06   -3.82609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.01760e+02    5.20727e+01    4.73698e-06

           Step           Time
        3590000     7180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34995e+03    2.62302e+04    1.76185e+04    1.63266e+03   -4.28783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13720e+03    1.50951e+05    7.97359e+05   -4.43797e+04   -5.76620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23924e+04   -4.77119e+06    9.36451e+05   -3.83474e+06   -3.82607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01174e+02    2.86223e+01    4.89970e-06

           Step           Time
        3595000     7190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36123e+03    2.62172e+04    1.78345e+04    1.56372e+03   -4.42090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05174e+03    1.50240e+05    7.95644e+05   -4.43388e+04   -5.76971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22488e+04   -4.77731e+06    9.31085e+05   -3.84622e+06   -3.82605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11130e+02   -2.00803e+02   -3.50098e+01    4.65985e-06

           Step           Time
        3600000     7200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54397e+03    2.61012e+04    1.77934e+04    1.61183e+03   -4.46175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37548e+03    1.50106e+05    7.94911e+05   -4.43786e+04   -5.76372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22808e+04   -4.77183e+06    9.36238e+05   -3.83560e+06   -3.82604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.01164e+02    1.52818e+01    4.79076e-06

           Step           Time
        3605000     7210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47030e+03    2.61229e+04    1.78854e+04    1.69795e+03   -4.50503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16875e+03    1.50493e+05    7.96698e+05   -4.44037e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20912e+04   -4.77836e+06    9.36300e+05   -3.84206e+06   -3.82601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.01391e+02   -2.10961e+01    4.71761e-06

           Step           Time
        3610000     7220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49649e+03    2.59817e+04    1.77399e+04    1.54666e+03   -4.46120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11382e+03    1.50321e+05    8.04551e+05   -4.44657e+04   -5.77928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22155e+04   -4.77824e+06    9.35150e+05   -3.84309e+06   -3.82601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.01953e+02    1.18424e+02    4.66733e-06

           Step           Time
        3615000     7230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58265e+03    2.62787e+04    1.78664e+04    1.64471e+03   -4.48738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08967e+03    1.50592e+05    7.97869e+05   -4.44167e+04   -5.76715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26525e+04   -4.77148e+06    9.38216e+05   -3.83327e+06   -3.82602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01508e+02    4.66108e+01    4.79905e-06

           Step           Time
        3620000     7240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70887e+03    2.65209e+04    1.77459e+04    1.59945e+03   -4.36469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17368e+03    1.50219e+05    7.99635e+05   -4.44321e+04   -5.77354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21497e+04   -4.77659e+06    9.38096e+05   -3.83849e+06   -3.82598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.01648e+02    6.32047e+01    4.92418e-06

           Step           Time
        3625000     7250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47921e+03    2.61996e+04    1.77415e+04    1.65864e+03   -4.33431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94187e+03    1.50245e+05    8.00016e+05   -4.44033e+04   -5.77370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21921e+04   -4.77697e+06    9.33754e+05   -3.84322e+06   -3.82591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12022e+02   -2.01387e+02    2.67056e+01    4.67581e-06

           Step           Time
        3630000     7260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86230e+03    2.60275e+04    1.78199e+04    1.60282e+03   -4.32400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05740e+03    1.50929e+05    7.97536e+05   -4.44277e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20177e+04   -4.77355e+06    9.34504e+05   -3.83904e+06   -3.82586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.01608e+02    3.39508e-02    4.75565e-06

           Step           Time
        3635000     7270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50723e+03    2.63692e+04    1.79058e+04    1.61617e+03   -4.41016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19163e+03    1.50736e+05    7.91038e+05   -4.44072e+04   -5.76007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21617e+04   -4.77137e+06    9.37964e+05   -3.83340e+06   -3.82599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.01422e+02   -5.36904e+01    4.77249e-06

           Step           Time
        3640000     7280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53027e+03    2.64747e+04    1.76879e+04    1.59951e+03   -4.44828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13040e+03    1.50977e+05    7.96696e+05   -4.44100e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18987e+04   -4.77689e+06    9.35658e+05   -3.84123e+06   -3.82584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.01447e+02    4.10898e+00    4.69932e-06

Writing checkpoint, step 3640100 at Sun Mar 24 07:51:56 2024


           Step           Time
        3645000     7290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50806e+03    2.59029e+04    1.76419e+04    1.52041e+03   -4.34984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10338e+03    1.50533e+05    7.93856e+05   -4.44608e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21149e+04   -4.77431e+06    9.36791e+05   -3.83752e+06   -3.82593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.01908e+02   -1.36627e+01    4.76441e-06

           Step           Time
        3650000     7300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58390e+03    2.62186e+04    1.75711e+04    1.63862e+03   -4.22874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15324e+03    1.50056e+05    7.94809e+05   -4.43531e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77681e+06    9.39863e+05   -3.83695e+06   -3.82590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.00933e+02   -2.16625e+01    4.72680e-06

           Step           Time
        3655000     7310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37330e+03    2.59992e+04    1.78952e+04    1.65170e+03   -4.30605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99758e+03    1.50093e+05    7.94885e+05   -4.44763e+04   -5.76923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20939e+04   -4.77802e+06    9.35645e+05   -3.84238e+06   -3.82588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.02049e+02   -1.36516e+01    4.74420e-06

           Step           Time
        3660000     7320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84517e+03    2.56744e+04    1.75852e+04    1.56580e+03   -4.38022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08566e+03    1.49682e+05    7.96619e+05   -4.43439e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22819e+04   -4.77877e+06    9.35827e+05   -3.84294e+06   -3.82589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.00849e+02   -4.45695e+01    4.71942e-06

           Step           Time
        3665000     7330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52471e+03    2.58694e+04    1.77715e+04    1.67049e+03   -4.41228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10849e+03    1.50624e+05    7.99597e+05   -4.44234e+04   -5.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21679e+04   -4.78126e+06    9.35424e+05   -3.84584e+06   -3.82580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01569e+02    5.14509e+01    4.84648e-06

           Step           Time
        3670000     7340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47113e+03    2.60193e+04    1.75103e+04    1.58367e+03   -4.43346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28260e+03    1.50745e+05    7.97087e+05   -4.44134e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22563e+04   -4.77500e+06    9.36538e+05   -3.83847e+06   -3.82584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.01478e+02    4.47349e+01    4.84412e-06

           Step           Time
        3675000     7350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56893e+03    2.57408e+04    1.78058e+04    1.65653e+03   -4.43532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18039e+03    1.50387e+05    7.96834e+05   -4.44621e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22086e+04   -4.77654e+06    9.35147e+05   -3.84139e+06   -3.82581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.01920e+02    2.88207e+01    4.81316e-06

           Step           Time
        3680000     7360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30159e+03    2.60979e+04    1.76378e+04    1.66898e+03   -4.29862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02321e+03    1.50564e+05    8.02229e+05   -4.44256e+04   -5.78265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21534e+04   -4.78369e+06    9.33991e+05   -3.84970e+06   -3.82578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12101e+02   -2.01589e+02    1.45362e+01    4.80891e-06

           Step           Time
        3685000     7370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54946e+03    2.58992e+04    1.77437e+04    1.55361e+03   -4.47711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99829e+03    1.50165e+05    7.94748e+05   -4.43656e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21511e+04   -4.77498e+06    9.35277e+05   -3.83970e+06   -3.82581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.01046e+02   -7.86837e+01    4.68000e-06

           Step           Time
        3690000     7380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46559e+03    2.59115e+04    1.77694e+04    1.55967e+03   -4.28113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16353e+03    1.50473e+05    7.93670e+05   -4.44154e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22451e+04   -4.77892e+06    9.39693e+05   -3.83922e+06   -3.82579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.01497e+02   -4.35399e+01    4.72704e-06

           Step           Time
        3695000     7390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41084e+03    2.64763e+04    1.76528e+04    1.59418e+03   -4.38213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13466e+03    1.50436e+05    7.93208e+05   -4.43697e+04   -5.76260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20088e+04   -4.77243e+06    9.36771e+05   -3.83566e+06   -3.82574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01083e+02   -6.69058e+01    4.88439e-06

           Step           Time
        3700000     7400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55547e+03    2.61378e+04    1.79006e+04    1.62061e+03   -4.36000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10729e+03    1.49903e+05    7.98182e+05   -4.44207e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19555e+04   -4.77614e+06    9.34484e+05   -3.84166e+06   -3.82572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.01545e+02    6.99251e+00    4.73182e-06

           Step           Time
        3705000     7410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49377e+03    2.63547e+04    1.75761e+04    1.61926e+03   -4.30826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12210e+03    1.50765e+05    7.94670e+05   -4.43768e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24321e+04   -4.77462e+06    9.39055e+05   -3.83556e+06   -3.82570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13793e+02   -2.01147e+02   -5.53497e+00    4.68367e-06

           Step           Time
        3710000     7420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61345e+03    2.56125e+04    1.76928e+04    1.62737e+03   -4.33282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12478e+03    1.50097e+05    7.98654e+05   -4.44415e+04   -5.77445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21407e+04   -4.77966e+06    9.38277e+05   -3.84138e+06   -3.82561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.01733e+02    1.44897e+01    4.74063e-06

           Step           Time
        3715000     7430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57118e+03    2.62714e+04    1.77553e+04    1.66577e+03   -4.39988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07562e+03    1.50976e+05    7.97425e+05   -4.43674e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22152e+04   -4.77425e+06    9.35980e+05   -3.83827e+06   -3.82557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.01062e+02    1.05755e+01    4.77370e-06

           Step           Time
        3720000     7440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86306e+03    2.58841e+04    1.77512e+04    1.55202e+03   -4.42176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06338e+03    1.50017e+05    7.97737e+05   -4.44672e+04   -5.77352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23282e+04   -4.77921e+06    9.37504e+05   -3.84171e+06   -3.82553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.01966e+02    9.97260e+00    4.72132e-06

           Step           Time
        3725000     7450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63803e+03    2.61915e+04    1.77852e+04    1.53846e+03   -4.35272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97506e+03    1.50361e+05    7.97999e+05   -4.44119e+04   -5.77091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23367e+04   -4.77585e+06    9.34302e+05   -3.84155e+06   -3.82549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12205e+02   -2.01465e+02   -1.36257e+01    4.76807e-06

           Step           Time
        3730000     7460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40511e+03    2.61771e+04    1.78785e+04    1.69836e+03   -4.38961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00637e+03    1.49976e+05    7.94908e+05   -4.44491e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18965e+04   -4.78107e+06    9.37971e+05   -3.84310e+06   -3.82556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.01802e+02   -3.35803e+01    4.86163e-06

           Step           Time
        3735000     7470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33794e+03    2.60448e+04    1.79200e+04    1.56734e+03   -4.32936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98378e+03    1.49914e+05    7.97605e+05   -4.43717e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22370e+04   -4.77378e+06    9.32301e+05   -3.84148e+06   -3.82553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11536e+02   -2.01101e+02    2.87623e+01    4.83036e-06

           Step           Time
        3740000     7480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38063e+03    2.59436e+04    1.78176e+04    1.64642e+03   -4.32580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12085e+03    1.50384e+05    7.93161e+05   -4.43359e+04   -5.76593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22227e+04   -4.77591e+06    9.34512e+05   -3.84140e+06   -3.82552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.00777e+02   -7.39202e+01    4.77414e-06

           Step           Time
        3745000     7490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48993e+03    2.61142e+04    1.77657e+04    1.76093e+03   -4.35995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04137e+03    1.49636e+05    7.95283e+05   -4.44505e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20859e+04   -4.77884e+06    9.38957e+05   -3.83988e+06   -3.82551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.01815e+02   -3.48716e+01    4.82352e-06

           Step           Time
        3750000     7500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54871e+03    2.60208e+04    1.79924e+04    1.63194e+03   -4.50223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24109e+03    1.50630e+05    7.96719e+05   -4.43835e+04   -5.77098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22547e+04   -4.77683e+06    9.35983e+05   -3.84085e+06   -3.82543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.01208e+02    1.45734e+01    4.68513e-06

           Step           Time
        3755000     7510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31849e+03    2.60125e+04    1.77836e+04    1.64047e+03   -4.36538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16565e+03    1.50424e+05    7.97835e+05   -4.44001e+04   -5.77233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23166e+04   -4.77760e+06    9.37957e+05   -3.83964e+06   -3.82545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.01359e+02    1.62160e+01    4.77913e-06

           Step           Time
        3760000     7520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40282e+03    2.63384e+04    1.78125e+04    1.59513e+03   -4.35698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05368e+03    1.50348e+05    7.93927e+05   -4.44045e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22438e+04   -4.77640e+06    9.39258e+05   -3.83714e+06   -3.82546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.01398e+02   -1.90965e+01    4.68986e-06

           Step           Time
        3765000     7530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46264e+03    2.60220e+04    1.77835e+04    1.63312e+03   -4.28879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18229e+03    1.50501e+05    8.05137e+05   -4.44033e+04   -5.77966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22120e+04   -4.77742e+06    9.39034e+05   -3.83839e+06   -3.82546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.01387e+02    1.30436e+02    4.85949e-06

           Step           Time
        3770000     7540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64116e+03    2.63934e+04    1.79478e+04    1.65723e+03   -4.37885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12253e+03    1.50241e+05    7.91940e+05   -4.44536e+04   -5.76510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24721e+04   -4.77551e+06    9.39520e+05   -3.83599e+06   -3.82544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13949e+02   -2.01843e+02   -2.94343e+01    4.94275e-06

           Step           Time
        3775000     7550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54947e+03    2.60549e+04    1.78964e+04    1.58880e+03   -4.42814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99905e+03    1.50161e+05    7.96450e+05   -4.43823e+04   -5.76903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20013e+04   -4.77614e+06    9.37186e+05   -3.83895e+06   -3.82543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.01197e+02   -1.01268e+01    4.81201e-06

           Step           Time
        3780000     7560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49180e+03    2.55237e+04    1.78719e+04    1.66640e+03   -4.40766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28455e+03    1.50082e+05    7.98602e+05   -4.43872e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21629e+04   -4.77929e+06    9.34623e+05   -3.84467e+06   -3.82538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.01241e+02   -6.12617e+00    4.64540e-06

           Step           Time
        3785000     7570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34795e+03    2.61377e+04    1.77552e+04    1.72354e+03   -4.32739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18528e+03    1.50416e+05    7.93250e+05   -4.43921e+04   -5.76206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24872e+04   -4.77148e+06    9.36082e+05   -3.83540e+06   -3.82536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.01285e+02    5.68771e+00    4.85658e-06

           Step           Time
        3790000     7580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47902e+03    2.57733e+04    1.75731e+04    1.55079e+03   -4.20065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13575e+03    1.50420e+05    7.98176e+05   -4.44422e+04   -5.77387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25189e+04   -4.77889e+06    9.37530e+05   -3.84136e+06   -3.82532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.01740e+02    2.93768e+00    4.77134e-06

           Step           Time
        3795000     7590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52610e+03    2.53722e+04    1.79007e+04    1.66970e+03   -4.31167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21024e+03    1.50712e+05    7.95480e+05   -4.44125e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22337e+04   -4.77459e+06    9.36569e+05   -3.83802e+06   -3.82533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.01470e+02    1.07279e+01    4.77261e-06

           Step           Time
        3800000     7600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43310e+03    2.58115e+04    1.76613e+04    1.60421e+03   -4.47415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15933e+03    1.50171e+05    7.94827e+05   -4.43508e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22165e+04   -4.77489e+06    9.36408e+05   -3.83848e+06   -3.82532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.00912e+02   -2.59238e+01    4.70411e-06

           Step           Time
        3805000     7610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50961e+03    2.63384e+04    1.77435e+04    1.53061e+03   -4.41588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07355e+03    1.50933e+05    7.92386e+05   -4.43634e+04   -5.76247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23361e+04   -4.77240e+06    9.34298e+05   -3.83810e+06   -3.82521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.01026e+02   -4.43040e+01    4.79036e-06

           Step           Time
        3810000     7620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52158e+03    2.57829e+04    1.76094e+04    1.65866e+03   -4.47675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13552e+03    1.50665e+05    7.95698e+05   -4.44265e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22011e+04   -4.77831e+06    9.35818e+05   -3.84250e+06   -3.82526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.01597e+02   -1.14825e+01    4.75039e-06

           Step           Time
        3815000     7630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53294e+03    2.66872e+04    1.73510e+04    1.59977e+03   -4.36706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05301e+03    1.50547e+05    7.97237e+05   -4.44186e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23588e+04   -4.77545e+06    9.36644e+05   -3.83881e+06   -3.82517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.01526e+02   -4.69267e+00    4.66033e-06

           Step           Time
        3820000     7640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33629e+03    2.57257e+04    1.78644e+04    1.61383e+03   -4.32920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21381e+03    1.50634e+05    8.00907e+05   -4.44569e+04   -5.77752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21883e+04   -4.77982e+06    9.35202e+05   -3.84462e+06   -3.82518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.01873e+02    5.90364e+01    4.80047e-06

           Step           Time
        3825000     7650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61621e+03    2.58248e+04    1.77691e+04    1.59168e+03   -4.40443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16224e+03    1.50483e+05    7.97190e+05   -4.44524e+04   -5.77369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24227e+04   -4.77949e+06    9.35588e+05   -3.84390e+06   -3.82511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.01833e+02   -1.05176e+01    4.73657e-06

Writing checkpoint, step 3829300 at Sun Mar 24 08:06:56 2024


           Step           Time
        3830000     7660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52521e+03    2.59838e+04    1.77921e+04    1.58468e+03   -4.44865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90658e+03    1.50653e+05    7.92982e+05   -4.43583e+04   -5.76609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25081e+04   -4.77596e+06    9.35771e+05   -3.84019e+06   -3.82514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.00980e+02   -6.23077e+01    4.84523e-06

           Step           Time
        3835000     7670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63634e+03    2.60802e+04    1.77158e+04    1.66623e+03   -4.40920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13362e+03    1.50523e+05    7.96735e+05   -4.44223e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21635e+04   -4.77597e+06    9.37542e+05   -3.83843e+06   -3.82505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.01560e+02   -2.05576e+01    4.89525e-06

           Step           Time
        3840000     7680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10122e+03    2.57451e+04    1.78711e+04    1.67543e+03   -4.35318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24413e+03    1.50562e+05    8.00513e+05   -4.44122e+04   -5.77415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22412e+04   -4.77696e+06    9.35145e+05   -3.84182e+06   -3.82514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.01468e+02    9.19789e+01    4.76202e-06

           Step           Time
        3845000     7690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44313e+03    2.60797e+04    1.79243e+04    1.65425e+03   -4.39878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19944e+03    1.50255e+05    7.94368e+05   -4.44261e+04   -5.77311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21599e+04   -4.78185e+06    9.37076e+05   -3.84477e+06   -3.82508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01594e+02   -4.92633e+01    4.70780e-06

           Step           Time
        3850000     7700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52357e+03    2.57556e+04    1.76867e+04    1.64498e+03   -4.33841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19926e+03    1.50934e+05    7.93392e+05   -4.44294e+04   -5.77153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23759e+04   -4.78079e+06    9.37986e+05   -3.84280e+06   -3.82507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.01624e+02   -8.44670e+01    4.81929e-06

           Step           Time
        3855000     7710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32382e+03    2.59910e+04    1.78550e+04    1.67994e+03   -4.35910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18480e+03    1.49966e+05    7.93884e+05   -4.43717e+04   -5.76515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21409e+04   -4.77485e+06    9.35797e+05   -3.83906e+06   -3.82505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.01101e+02   -2.75643e+01    4.80379e-06

           Step           Time
        3860000     7720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51774e+03    2.55600e+04    1.75530e+04    1.65955e+03   -4.35005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28171e+03    1.50455e+05    7.91670e+05   -4.43772e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22510e+04   -4.77858e+06    9.34418e+05   -3.84416e+06   -3.82502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.01151e+02   -8.42027e+01    4.75786e-06

           Step           Time
        3865000     7730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50351e+03    2.56610e+04    1.74681e+04    1.59632e+03   -4.46405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10734e+03    1.51232e+05    7.98228e+05   -4.44008e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22271e+04   -4.77910e+06    9.38281e+05   -3.84082e+06   -3.82503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.01365e+02    1.76047e+01    4.65636e-06

           Step           Time
        3870000     7740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43026e+03    2.62343e+04    1.78500e+04    1.61869e+03   -4.58050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18832e+03    1.50267e+05    7.93426e+05   -4.43520e+04   -5.76572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23829e+04   -4.77525e+06    9.34733e+05   -3.84052e+06   -3.82498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.00922e+02   -7.09581e+01    4.65022e-06

           Step           Time
        3875000     7750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57475e+03    2.61222e+04    1.77806e+04    1.64663e+03   -4.42131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15859e+03    1.50126e+05    7.99375e+05   -4.43733e+04   -5.76946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18002e+04   -4.77367e+06    9.37361e+05   -3.83631e+06   -3.82499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.01116e+02    2.79001e+01    4.85908e-06

           Step           Time
        3880000     7760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61785e+03    2.59921e+04    1.77654e+04    1.61227e+03   -4.43946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17903e+03    1.50606e+05    7.96224e+05   -4.44192e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21914e+04   -4.78035e+06    9.38264e+05   -3.84208e+06   -3.82499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.01531e+02   -2.73701e+01    4.84664e-06

           Step           Time
        3885000     7770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46939e+03    2.57935e+04    1.76171e+04    1.62160e+03   -4.47954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32018e+03    1.50427e+05    7.95088e+05   -4.43646e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22695e+04   -4.77934e+06    9.37528e+05   -3.84181e+06   -3.82504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.01036e+02   -4.10609e+01    4.75076e-06

           Step           Time
        3890000     7780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50875e+03    2.60831e+04    1.76469e+04    1.68408e+03   -4.29197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15295e+03    1.51051e+05    7.97322e+05   -4.43995e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24327e+04   -4.77294e+06    9.40399e+05   -3.83254e+06   -3.82494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14242e+02   -2.01353e+02    3.54007e+01    4.75997e-06

           Step           Time
        3895000     7790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43564e+03    2.62209e+04    1.75906e+04    1.74779e+03   -4.44541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13498e+03    1.50988e+05    7.95981e+05   -4.44468e+04   -5.76744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24069e+04   -4.77382e+06    9.39971e+05   -3.83385e+06   -3.82493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14099e+02   -2.01781e+02    7.05008e+00    4.86052e-06

           Step           Time
        3900000     7800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46144e+03    2.63676e+04    1.80643e+04    1.72137e+03   -4.43782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20406e+03    1.50410e+05    7.94468e+05   -4.44026e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21408e+04   -4.77644e+06    9.34088e+05   -3.84235e+06   -3.82488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.01381e+02    2.79675e+00    4.74439e-06

           Step           Time
        3905000     7810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54015e+03    2.64782e+04    1.77966e+04    1.53220e+03   -4.48994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24013e+03    1.50224e+05    7.96421e+05   -4.44579e+04   -5.77255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22993e+04   -4.77896e+06    9.36667e+05   -3.84230e+06   -3.82490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.01882e+02    1.04070e+01    4.76623e-06

           Step           Time
        3910000     7820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34505e+03    2.62428e+04    1.78575e+04    1.58882e+03   -4.40328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24358e+03    1.50323e+05    7.95836e+05   -4.44117e+04   -5.77183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19759e+04   -4.77923e+06    9.39873e+05   -3.83936e+06   -3.82486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14067e+02   -2.01464e+02   -2.16533e+01    4.75700e-06

           Step           Time
        3915000     7830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17603e+03    2.63122e+04    1.78186e+04    1.65213e+03   -4.36803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15493e+03    1.50533e+05    7.93899e+05   -4.43239e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21587e+04   -4.77870e+06    9.36942e+05   -3.84176e+06   -3.82492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.00668e+02   -7.73486e+01    4.78229e-06

           Step           Time
        3920000     7840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18044e+03    2.60924e+04    1.76219e+04    1.58718e+03   -4.45277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25099e+03    1.50383e+05    7.89964e+05   -4.43292e+04   -5.76077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22553e+04   -4.77422e+06    9.37545e+05   -3.83667e+06   -3.82494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.00717e+02   -9.61503e+01    4.89333e-06

           Step           Time
        3925000     7850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46707e+03    2.60050e+04    1.78175e+04    1.64586e+03   -4.31782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10981e+03    1.50771e+05    7.94208e+05   -4.44071e+04   -5.76433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21593e+04   -4.77287e+06    9.37478e+05   -3.83539e+06   -3.82487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.01421e+02   -2.87978e+00    4.73867e-06

           Step           Time
        3930000     7860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39809e+03    2.57249e+04    1.77506e+04    1.55011e+03   -4.28960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13435e+03    1.50801e+05    7.98627e+05   -4.43985e+04   -5.77269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21233e+04   -4.77727e+06    9.37212e+05   -3.84006e+06   -3.82485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.01343e+02    3.51263e+01    4.63322e-06

           Step           Time
        3935000     7870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56921e+03    2.61236e+04    1.77752e+04    1.65195e+03   -4.53326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16821e+03    1.50561e+05    7.98078e+05   -4.44180e+04   -5.76909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22607e+04   -4.77386e+06    9.37372e+05   -3.83648e+06   -3.82481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01520e+02    3.29488e+01    4.82493e-06

           Step           Time
        3940000     7880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45783e+03    2.63007e+04    1.78346e+04    1.65808e+03   -4.34287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25808e+03    1.50500e+05    7.94543e+05   -4.43783e+04   -5.76678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23404e+04   -4.77461e+06    9.35073e+05   -3.83954e+06   -3.82480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.01160e+02   -1.35053e+01    4.78529e-06

           Step           Time
        3945000     7890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54020e+03    2.60188e+04    1.78596e+04    1.65132e+03   -4.40666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14419e+03    1.50519e+05    7.94557e+05   -4.42699e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21486e+04   -4.77609e+06    9.38773e+05   -3.83732e+06   -3.82476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.00180e+02   -8.04491e+01    4.73666e-06

           Step           Time
        3950000     7900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42346e+03    2.60520e+04    1.78832e+04    1.56022e+03   -4.36553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21788e+03    1.50865e+05    7.94895e+05   -4.44249e+04   -5.76737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25077e+04   -4.77476e+06    9.38891e+05   -3.83587e+06   -3.82473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13738e+02   -2.01583e+02    4.22971e+00    4.71457e-06

           Step           Time
        3955000     7910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34454e+03    2.59233e+04    1.78075e+04    1.62272e+03   -4.36146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20436e+03    1.50601e+05    7.96882e+05   -4.43530e+04   -5.76848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22099e+04   -4.77459e+06    9.35378e+05   -3.83922e+06   -3.82474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.00932e+02   -8.31808e+00    4.86928e-06

           Step           Time
        3960000     7920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53216e+03    2.61222e+04    1.78681e+04    1.67706e+03   -4.45858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99856e+03    1.50699e+05    7.95799e+05   -4.44088e+04   -5.76531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20545e+04   -4.77242e+06    9.39254e+05   -3.83317e+06   -3.82475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.01437e+02    4.09434e+01    4.90785e-06

           Step           Time
        3965000     7930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30849e+03    2.57209e+04    1.78598e+04    1.68414e+03   -4.42252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28020e+03    1.50560e+05    7.97087e+05   -4.43816e+04   -5.77307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23029e+04   -4.77907e+06    9.36118e+05   -3.84296e+06   -3.82464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01190e+02    3.49930e+00    4.74980e-06

           Step           Time
        3970000     7940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41111e+03    2.60937e+04    1.76685e+04    1.46758e+03   -4.34024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22863e+03    1.50904e+05    7.98364e+05   -4.44552e+04   -5.77565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22310e+04   -4.78008e+06    9.37057e+05   -3.84302e+06   -3.82470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.01858e+02    8.52273e+01    4.72885e-06

           Step           Time
        3975000     7950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51308e+03    2.61470e+04    1.78086e+04    1.70715e+03   -4.35262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22857e+03    1.50951e+05    7.95899e+05   -4.43472e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24682e+04   -4.77274e+06    9.38604e+05   -3.83414e+06   -3.82470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.00879e+02    6.04439e+00    4.85527e-06

           Step           Time
        3980000     7960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40507e+03    2.61562e+04    1.76477e+04    1.60062e+03   -4.24069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15155e+03    1.51143e+05    7.93637e+05   -4.43853e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21670e+04   -4.77667e+06    9.38668e+05   -3.83801e+06   -3.82466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.01224e+02   -4.99183e+01    4.70764e-06

           Step           Time
        3985000     7970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30557e+03    2.59532e+04    1.77310e+04    1.54425e+03   -4.47951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22003e+03    1.50752e+05    7.94472e+05   -4.43504e+04   -5.76519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22954e+04   -4.77374e+06    9.34648e+05   -3.83910e+06   -3.82460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.00909e+02   -1.10556e+01    4.78172e-06

           Step           Time
        3990000     7980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28870e+03    2.62944e+04    1.77214e+04    1.57992e+03   -4.35236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25595e+03    1.50420e+05    7.98679e+05   -4.43906e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22175e+04   -4.77531e+06    9.35811e+05   -3.83950e+06   -3.82461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.01272e+02    7.42035e+01    4.81650e-06

           Step           Time
        3995000     7990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38190e+03    2.60803e+04    1.77157e+04    1.54612e+03   -4.33575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28573e+03    1.50481e+05    7.91142e+05   -4.44064e+04   -5.76321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19907e+04   -4.77532e+06    9.35951e+05   -3.83937e+06   -3.82457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.01415e+02   -8.54859e+01    4.72469e-06

           Step           Time
        4000000     8000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44499e+03    2.57804e+04    1.77710e+04    1.57961e+03   -4.41655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15554e+03    1.49735e+05    7.93487e+05   -4.43389e+04   -5.76618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21470e+04   -4.77684e+06    9.32346e+05   -3.84449e+06   -3.82448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.00804e+02   -9.11668e+01    4.72989e-06

           Step           Time
        4005000     8010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49600e+03    2.61538e+04    1.75669e+04    1.58072e+03   -4.24355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18210e+03    1.50970e+05    7.93899e+05   -4.43781e+04   -5.76431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25159e+04   -4.77256e+06    9.35985e+05   -3.83658e+06   -3.82451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.01159e+02   -4.99101e+01    4.74161e-06

           Step           Time
        4010000     8020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36646e+03    2.64724e+04    1.77220e+04    1.73210e+03   -4.29451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25823e+03    1.51091e+05    7.93700e+05   -4.44159e+04   -5.76476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23784e+04   -4.77275e+06    9.37373e+05   -3.83538e+06   -3.82446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01501e+02   -9.78812e+00    4.69026e-06

Writing checkpoint, step 4012500 at Sun Mar 24 08:21:56 2024


           Step           Time
        4015000     8030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47966e+03    2.63891e+04    1.78465e+04    1.62050e+03   -4.31923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02200e+03    1.50406e+05    7.94010e+05   -4.44132e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21307e+04   -4.77764e+06    9.38713e+05   -3.83893e+06   -3.82445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13679e+02   -2.01477e+02   -4.61644e+01    4.70387e-06

           Step           Time
        4020000     8040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62710e+03    2.58455e+04    1.76126e+04    1.68523e+03   -4.22693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14772e+03    1.50542e+05    7.95672e+05   -4.43959e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23621e+04   -4.77520e+06    9.35418e+05   -3.83979e+06   -3.82439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.01320e+02   -2.19435e+00    4.68384e-06

           Step           Time
        4025000     8050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38364e+03    2.60226e+04    1.74537e+04    1.58583e+03   -4.31363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13305e+03    1.51349e+05    7.96919e+05   -4.43460e+04   -5.77399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20349e+04   -4.77976e+06    9.35506e+05   -3.84426e+06   -3.82438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.00869e+02   -5.59893e+01    4.73321e-06

           Step           Time
        4030000     8060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44222e+03    2.61396e+04    1.77276e+04    1.66289e+03   -4.26828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16486e+03    1.51011e+05    7.97931e+05   -4.44550e+04   -5.77581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20973e+04   -4.78035e+06    9.37201e+05   -3.84315e+06   -3.82434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.01855e+02    3.87782e+01    4.66971e-06

           Step           Time
        4035000     8070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59179e+03    2.56653e+04    1.77396e+04    1.61661e+03   -4.40108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32295e+03    1.51110e+05    7.94557e+05   -4.43909e+04   -5.76419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21832e+04   -4.77219e+06    9.36128e+05   -3.83606e+06   -3.82433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01275e+02   -7.63200e+00    4.76628e-06

           Step           Time
        4040000     8080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32260e+03    2.57900e+04    1.76518e+04    1.56002e+03   -4.32122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27404e+03    1.50721e+05    7.98700e+05   -4.44137e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22722e+04   -4.77819e+06    9.33404e+05   -3.84478e+06   -3.82434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11905e+02   -2.01482e+02    2.37012e+01    4.70613e-06

           Step           Time
        4045000     8090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27849e+03    2.58331e+04    1.76500e+04    1.71610e+03   -4.32829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07871e+03    1.51137e+05    7.99292e+05   -4.43878e+04   -5.77594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23208e+04   -4.77935e+06    9.34533e+05   -3.84482e+06   -3.82430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.01247e+02    2.03568e+01    4.74114e-06

           Step           Time
        4050000     8100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57677e+03    2.58138e+04    1.76796e+04    1.58547e+03   -4.25127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17083e+03    1.51243e+05    7.97846e+05   -4.43895e+04   -5.77286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21508e+04   -4.77743e+06    9.34494e+05   -3.84294e+06   -3.82425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.01262e+02    1.73546e+01    4.80588e-06

           Step           Time
        4055000     8110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47839e+03    2.58183e+04    1.75987e+04    1.62899e+03   -4.33397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35051e+03    1.51432e+05    7.95485e+05   -4.44253e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21926e+04   -4.77758e+06    9.37386e+05   -3.84019e+06   -3.82419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.01587e+02    2.67980e+01    4.71590e-06

           Step           Time
        4060000     8120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26630e+03    2.62696e+04    1.76369e+04    1.59736e+03   -4.29173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09817e+03    1.51219e+05    7.95510e+05   -4.43880e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22500e+04   -4.77659e+06    9.36212e+05   -3.84037e+06   -3.82422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.01249e+02   -1.00250e+01    4.84599e-06

           Step           Time
        4065000     8130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61169e+03    2.61838e+04    1.77438e+04    1.63681e+03   -4.47131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15893e+03    1.50728e+05    8.00515e+05   -4.44678e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23275e+04   -4.77284e+06    9.39775e+05   -3.83307e+06   -3.82421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14034e+02   -2.01972e+02    8.06833e+01    4.83330e-06

           Step           Time
        4070000     8140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60290e+03    2.61986e+04    1.77595e+04    1.51377e+03   -4.31671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08776e+03    1.51036e+05    7.97440e+05   -4.44428e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19750e+04   -4.77641e+06    9.39963e+05   -3.83645e+06   -3.82423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14097e+02   -2.01745e+02    2.69448e+01    4.77131e-06

           Step           Time
        4075000     8150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49354e+03    2.59839e+04    1.76416e+04    1.62907e+03   -4.40453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97669e+03    1.50679e+05    7.96956e+05   -4.43608e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24245e+04   -4.77437e+06    9.35021e+05   -3.83935e+06   -3.82416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.01002e+02   -1.48491e+01    4.86429e-06

           Step           Time
        4080000     8160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57020e+03    2.57560e+04    1.76296e+04    1.61977e+03   -4.48222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18785e+03    1.51708e+05    7.97299e+05   -4.43928e+04   -5.76953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24140e+04   -4.77422e+06    9.36297e+05   -3.83792e+06   -3.82410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.01292e+02    1.35189e+01    4.77100e-06

           Step           Time
        4085000     8170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39585e+03    2.61053e+04    1.75618e+04    1.61209e+03   -4.37225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24246e+03    1.51562e+05    7.96452e+05   -4.43488e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19877e+04   -4.77562e+06    9.36721e+05   -3.83890e+06   -3.82409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.00893e+02   -6.05466e+00    4.87636e-06

           Step           Time
        4090000     8180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30127e+03    2.57701e+04    1.76611e+04    1.66252e+03   -4.31302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08321e+03    1.50804e+05    7.94934e+05   -4.44273e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20815e+04   -4.77970e+06    9.35314e+05   -3.84439e+06   -3.82409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.01604e+02   -6.87074e+00    4.78243e-06

           Step           Time
        4095000     8190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45590e+03    2.57239e+04    1.77585e+04    1.59779e+03   -4.42105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09859e+03    1.51280e+05    7.95561e+05   -4.43673e+04   -5.76709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22084e+04   -4.77419e+06    9.34502e+05   -3.83969e+06   -3.82409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.01061e+02   -3.07675e+01    4.66804e-06

           Step           Time
        4100000     8200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56992e+03    2.58368e+04    1.77663e+04    1.58341e+03   -4.35938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10801e+03    1.51025e+05    7.97698e+05   -4.44279e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24035e+04   -4.77160e+06    9.38842e+05   -3.83276e+06   -3.82403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.01610e+02    7.09530e+01    4.71908e-06

           Step           Time
        4105000     8210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27852e+03    2.57997e+04    1.76906e+04    1.60197e+03   -4.36931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17233e+03    1.51851e+05    7.96406e+05   -4.44489e+04   -5.76903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19352e+04   -4.77511e+06    9.38668e+05   -3.83644e+06   -3.82404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.01800e+02    5.38409e+01    4.82078e-06

           Step           Time
        4110000     8220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53742e+03    2.54670e+04    1.77160e+04    1.58183e+03   -4.48509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12670e+03    1.51776e+05    7.99489e+05   -4.44835e+04   -5.77636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19192e+04   -4.77972e+06    9.34981e+05   -3.84474e+06   -3.82399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.02114e+02    6.01870e+01    4.77402e-06

           Step           Time
        4115000     8230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34554e+03    2.60271e+04    1.76934e+04    1.69616e+03   -4.46810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22185e+03    1.51268e+05    7.97611e+05   -4.43615e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20397e+04   -4.77603e+06    9.38019e+05   -3.83801e+06   -3.82401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.01009e+02    1.38970e+01    5.05254e-06

           Step           Time
        4120000     8240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51571e+03    2.57515e+04    1.76731e+04    1.60224e+03   -4.21859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21271e+03    1.51262e+05    7.98010e+05   -4.43815e+04   -5.77760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23071e+04   -4.78187e+06    9.36969e+05   -3.84490e+06   -3.82397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.01189e+02   -3.49988e+01    4.63882e-06

           Step           Time
        4125000     8250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36155e+03    2.62057e+04    1.76787e+04    1.62382e+03   -4.29903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99553e+03    1.51088e+05    7.97493e+05   -4.44244e+04   -5.77453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22245e+04   -4.77958e+06    9.36584e+05   -3.84300e+06   -3.82390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01578e+02    5.55756e-01    4.74163e-06

           Step           Time
        4130000     8260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21563e+03    2.59014e+04    1.78258e+04    1.60744e+03   -4.36894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17189e+03    1.50911e+05    7.99319e+05   -4.43976e+04   -5.76917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22766e+04   -4.77271e+06    9.36067e+05   -3.83664e+06   -3.82388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.01335e+02    6.96273e+01    4.77163e-06

           Step           Time
        4135000     8270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28653e+03    2.59320e+04    1.76692e+04    1.51882e+03   -4.31383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14888e+03    1.51211e+05    7.94037e+05   -4.43694e+04   -5.76522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21547e+04   -4.77394e+06    9.38954e+05   -3.83499e+06   -3.82399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13759e+02   -2.01080e+02   -4.27679e+01    4.86777e-06

           Step           Time
        4140000     8280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27841e+03    2.62572e+04    1.76190e+04    1.62514e+03   -4.30060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14672e+03    1.51054e+05    7.97675e+05   -4.44466e+04   -5.77313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20945e+04   -4.77812e+06    9.35586e+05   -3.84254e+06   -3.82390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.01780e+02    1.52732e+01    4.86388e-06

           Step           Time
        4145000     8290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59308e+03    2.58921e+04    1.79090e+04    1.50406e+03   -4.30956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08577e+03    1.51085e+05    8.02790e+05   -4.44171e+04   -5.77814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21085e+04   -4.77789e+06    9.36349e+05   -3.84154e+06   -3.82381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.01512e+02    3.00412e+01    4.83722e-06

           Step           Time
        4150000     8300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37818e+03    2.60794e+04    1.77906e+04    1.63722e+03   -4.32037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10923e+03    1.51200e+05    7.96128e+05   -4.43938e+04   -5.77349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23418e+04   -4.77954e+06    9.37007e+05   -3.84253e+06   -3.82383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.01301e+02   -2.54581e+01    4.82651e-06

           Step           Time
        4155000     8310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08986e+03    2.59315e+04    1.75892e+04    1.62023e+03   -4.37160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15420e+03    1.50333e+05    7.97573e+05   -4.44293e+04   -5.77066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22122e+04   -4.77696e+06    9.34478e+05   -3.84248e+06   -3.82387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12264e+02   -2.01623e+02    5.18577e+01    4.64360e-06

           Step           Time
        4160000     8320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76661e+03    2.58195e+04    1.75855e+04    1.56161e+03   -4.27674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06063e+03    1.51046e+05    7.92785e+05   -4.44117e+04   -5.76628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22883e+04   -4.77606e+06    9.37268e+05   -3.83879e+06   -3.82380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.01463e+02   -5.29394e+01    4.68917e-06

           Step           Time
        4165000     8330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46821e+03    2.61984e+04    1.74477e+04    1.56644e+03   -4.40746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05003e+03    1.51260e+05    7.97214e+05   -4.44123e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19232e+04   -4.77747e+06    9.36715e+05   -3.84076e+06   -3.82377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.01468e+02    2.18855e+01    4.81674e-06

           Step           Time
        4170000     8340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58193e+03    2.60568e+04    1.79012e+04    1.67580e+03   -4.26274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04396e+03    1.51433e+05    8.01792e+05   -4.44521e+04   -5.77746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19990e+04   -4.77770e+06    9.37607e+05   -3.84009e+06   -3.82373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.01830e+02    5.44151e+01    4.92809e-06

           Step           Time
        4175000     8350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46768e+03    2.58640e+04    1.77833e+04    1.62251e+03   -4.24881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12546e+03    1.50946e+05    7.96468e+05   -4.44152e+04   -5.76847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23115e+04   -4.77454e+06    9.35438e+05   -3.83910e+06   -3.82375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.01495e+02    4.39753e+01    4.79703e-06

           Step           Time
        4180000     8360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40033e+03    2.62727e+04    1.77659e+04    1.60660e+03   -4.28935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29047e+03    1.51153e+05    7.96388e+05   -4.43692e+04   -5.76793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20238e+04   -4.77369e+06    9.34609e+05   -3.83908e+06   -3.82371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.01079e+02    3.85722e+01    4.70276e-06

           Step           Time
        4185000     8370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34250e+03    2.59588e+04    1.76175e+04    1.58841e+03   -4.20750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11966e+03    1.51118e+05    7.97628e+05   -4.44183e+04   -5.77375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21306e+04   -4.77887e+06    9.39641e+05   -3.83923e+06   -3.82378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.01523e+02    5.29311e+00    4.86515e-06

           Step           Time
        4190000     8380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44642e+03    2.61847e+04    1.77264e+04    1.65319e+03   -4.23820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16409e+03    1.51109e+05    7.96828e+05   -4.44632e+04   -5.77088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21829e+04   -4.77628e+06    9.36586e+05   -3.83970e+06   -3.82368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.01930e+02    1.72314e+01    4.76889e-06

           Step           Time
        4195000     8390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56911e+03    2.54817e+04    1.76259e+04    1.55992e+03   -4.31500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13845e+03    1.50775e+05    7.97833e+05   -4.44954e+04   -5.77726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17262e+04   -4.78336e+06    9.36916e+05   -3.84645e+06   -3.82375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.02223e+02   -7.35588e+00    4.77712e-06

           Step           Time
        4200000     8400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53058e+03    2.64089e+04    1.76838e+04    1.53137e+03   -4.33357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17138e+03    1.50694e+05    7.98854e+05   -4.44684e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23720e+04   -4.77429e+06    9.37325e+05   -3.83696e+06   -3.82362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01977e+02    7.33744e+01    4.87627e-06

Writing checkpoint, step 4203700 at Sun Mar 24 08:36:57 2024


           Step           Time
        4205000     8410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61488e+03    2.61409e+04    1.76684e+04    1.64536e+03   -4.29869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08689e+03    1.51023e+05    7.95541e+05   -4.44228e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21292e+04   -4.77701e+06    9.34664e+05   -3.84235e+06   -3.82358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.01564e+02   -1.95702e+01    4.81675e-06

           Step           Time
        4210000     8420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51753e+03    2.59035e+04    1.78419e+04    1.63739e+03   -4.42183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09596e+03    1.50331e+05    7.98421e+05   -4.43490e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21551e+04   -4.77769e+06    9.35292e+05   -3.84240e+06   -3.82363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.00895e+02   -4.58526e+01    4.82014e-06

           Step           Time
        4215000     8430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58835e+03    2.54485e+04    1.77319e+04    1.69054e+03   -4.30247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09462e+03    1.50803e+05    7.96403e+05   -4.44561e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24758e+04   -4.77723e+06    9.37138e+05   -3.84009e+06   -3.82367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.01866e+02   -3.44676e+00    4.84372e-06

           Step           Time
        4220000     8440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41970e+03    2.59368e+04    1.77447e+04    1.50087e+03   -4.31492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18293e+03    1.51025e+05    7.95903e+05   -4.44241e+04   -5.77153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19804e+04   -4.77858e+06    9.36927e+05   -3.84165e+06   -3.82356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.01576e+02   -1.51976e+00    4.81287e-06

           Step           Time
        4225000     8450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60637e+03    2.62355e+04    1.76463e+04    1.66816e+03   -4.32337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07948e+03    1.50115e+05    7.97995e+05   -4.44403e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23830e+04   -4.77377e+06    9.35655e+05   -3.83812e+06   -3.82349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01722e+02    2.37286e+01    4.68211e-06

           Step           Time
        4230000     8460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58584e+03    2.58930e+04    1.76320e+04    1.57011e+03   -4.37150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08396e+03    1.50885e+05    7.95851e+05   -4.44367e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22784e+04   -4.77670e+06    9.38398e+05   -3.83830e+06   -3.82353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01690e+02   -1.48771e+01    4.77124e-06

           Step           Time
        4235000     8470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30762e+03    2.63106e+04    1.78815e+04    1.59236e+03   -4.39142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18437e+03    1.50560e+05    7.96654e+05   -4.44478e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22492e+04   -4.77863e+06    9.33681e+05   -3.84495e+06   -3.82346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11997e+02   -2.01790e+02    2.00772e+01    4.81500e-06

           Step           Time
        4240000     8480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43609e+03    2.62638e+04    1.76323e+04    1.60207e+03   -4.32662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02600e+03    1.51164e+05    7.96316e+05   -4.43497e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20690e+04   -4.77486e+06    9.37350e+05   -3.83751e+06   -3.82346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.00902e+02   -2.18716e+01    4.78339e-06

           Step           Time
        4245000     8490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27003e+03    2.60858e+04    1.77517e+04    1.65555e+03   -4.34167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18484e+03    1.51274e+05    7.96716e+05   -4.44181e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22337e+04   -4.77421e+06    9.32968e+05   -3.84124e+06   -3.82344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11759e+02   -2.01522e+02    2.66472e+01    4.70461e-06

           Step           Time
        4250000     8500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38508e+03    2.59587e+04    1.76865e+04    1.59258e+03   -4.42149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13406e+03    1.51262e+05    8.03104e+05   -4.44124e+04   -5.77566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19450e+04   -4.77543e+06    9.35637e+05   -3.83979e+06   -3.82344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01470e+02    9.06464e+01    4.74297e-06

           Step           Time
        4255000     8510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39422e+03    2.63157e+04    1.75374e+04    1.50828e+03   -4.38926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15126e+03    1.50995e+05    7.99346e+05   -4.44339e+04   -5.77774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20595e+04   -4.78126e+06    9.35838e+05   -3.84542e+06   -3.82342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.01664e+02    1.20434e+01    4.81905e-06

           Step           Time
        4260000     8520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38694e+03    2.64690e+04    1.76135e+04    1.63959e+03   -4.31564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14657e+03    1.51455e+05    7.96005e+05   -4.44239e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19889e+04   -4.77619e+06    9.38648e+05   -3.83755e+06   -3.82342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13657e+02   -2.01574e+02   -4.74615e+00    4.82034e-06

           Step           Time
        4265000     8530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25077e+03    2.59821e+04    1.77576e+04    1.66276e+03   -4.36209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30694e+03    1.51455e+05    7.98000e+05   -4.44092e+04   -5.77248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.77662e+06    9.37839e+05   -3.83878e+06   -3.82339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.01441e+02    1.63544e+01    4.76261e-06

           Step           Time
        4270000     8540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51905e+03    2.59526e+04    1.76228e+04    1.60364e+03   -4.29353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06546e+03    1.51043e+05    7.94277e+05   -4.44766e+04   -5.77024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21051e+04   -4.77882e+06    9.34158e+05   -3.84466e+06   -3.82333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.02052e+02   -2.75315e+01    4.70310e-06

           Step           Time
        4275000     8550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61712e+03    2.62755e+04    1.77190e+04    1.69047e+03   -4.37953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17114e+03    1.50788e+05    7.93687e+05   -4.44081e+04   -5.76499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22509e+04   -4.77358e+06    9.35040e+05   -3.83854e+06   -3.82329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.01431e+02   -1.54995e+01    4.79383e-06

           Step           Time
        4280000     8560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45029e+03    2.57943e+04    1.76440e+04    1.57681e+03   -4.30870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12909e+03    1.51120e+05    7.97141e+05   -4.43490e+04   -5.76877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22248e+04   -4.77434e+06    9.35362e+05   -3.83898e+06   -3.82334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.00895e+02    4.53491e-01    4.91350e-06

           Step           Time
        4285000     8570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64899e+03    2.57099e+04    1.75464e+04    1.59942e+03   -4.24865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08653e+03    1.51382e+05    7.96672e+05   -4.44413e+04   -5.77565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21099e+04   -4.78159e+06    9.36472e+05   -3.84512e+06   -3.82327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.01732e+02   -3.31496e+01    4.74102e-06

           Step           Time
        4290000     8580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09576e+03    2.60242e+04    1.75793e+04    1.58954e+03   -4.25805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03459e+03    1.51208e+05    7.94389e+05   -4.44031e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22080e+04   -4.77575e+06    9.35213e+05   -3.84054e+06   -3.82328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.01386e+02   -1.72251e+01    4.64090e-06

           Step           Time
        4295000     8590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27204e+03    2.58920e+04    1.77947e+04    1.57072e+03   -4.28205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06795e+03    1.50957e+05    7.96408e+05   -4.43749e+04   -5.77106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22188e+04   -4.77754e+06    9.34227e+05   -3.84331e+06   -3.82324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12180e+02   -2.01130e+02   -2.05724e+01    4.78365e-06

           Step           Time
        4300000     8600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80141e+03    2.59867e+04    1.76133e+04    1.68320e+03   -4.16597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94359e+03    1.51234e+05    7.94084e+05   -4.44075e+04   -5.76863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22294e+04   -4.77663e+06    9.35582e+05   -3.84104e+06   -3.82318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01425e+02   -6.36173e+01    4.61200e-06

           Step           Time
        4305000     8610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56957e+03    2.61257e+04    1.74713e+04    1.56630e+03   -4.37659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12694e+03    1.50750e+05    7.96385e+05   -4.43260e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22152e+04   -4.77246e+06    9.33908e+05   -3.83856e+06   -3.82317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.00687e+02   -2.91905e+01    4.72839e-06

           Step           Time
        4310000     8620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51633e+03    2.62679e+04    1.77582e+04    1.58920e+03   -4.38105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92207e+03    1.51194e+05    7.98959e+05   -4.43518e+04   -5.77133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19642e+04   -4.77489e+06    9.35367e+05   -3.83953e+06   -3.82315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.00921e+02    2.56495e+01    4.71846e-06

           Step           Time
        4315000     8630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36776e+03    2.54550e+04    1.76651e+04    1.63141e+03   -4.21294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14535e+03    1.51617e+05    7.95217e+05   -4.43448e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20624e+04   -4.77777e+06    9.34041e+05   -3.84373e+06   -3.82315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12118e+02   -2.00858e+02   -5.20485e+01    4.70294e-06

           Step           Time
        4320000     8640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29492e+03    2.57954e+04    1.75882e+04    1.54590e+03   -4.16017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13004e+03    1.51404e+05    7.94121e+05   -4.44474e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24819e+04   -4.77551e+06    9.33721e+05   -3.84178e+06   -3.82316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.01787e+02   -1.88852e+00    4.65313e-06

           Step           Time
        4325000     8650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47764e+03    2.58215e+04    1.76639e+04    1.50130e+03   -4.20890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01703e+03    1.51595e+05    7.92407e+05   -4.43249e+04   -5.76117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22919e+04   -4.77093e+06    9.32805e+05   -3.83812e+06   -3.82308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11705e+02   -2.00678e+02   -9.69219e+01    4.74955e-06

           Step           Time
        4330000     8660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37568e+03    2.59653e+04    1.76106e+04    1.51968e+03   -4.21749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13372e+03    1.51229e+05    7.96379e+05   -4.44293e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22095e+04   -4.77945e+06    9.37258e+05   -3.84220e+06   -3.82311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01623e+02    2.43472e+01    4.73810e-06

           Step           Time
        4335000     8670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62730e+03    2.56451e+04    1.76379e+04    1.56587e+03   -4.23557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11803e+03    1.50735e+05    7.93927e+05   -4.44431e+04   -5.76957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23286e+04   -4.77866e+06    9.39857e+05   -3.83881e+06   -3.82309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14061e+02   -2.01748e+02   -4.27038e+01    4.84111e-06

           Step           Time
        4340000     8680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57347e+03    2.64473e+04    1.74557e+04    1.71278e+03   -4.21724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98346e+03    1.50929e+05    7.96741e+05   -4.43850e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22516e+04   -4.77387e+06    9.37728e+05   -3.83614e+06   -3.82299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.01222e+02   -1.23422e+01    4.62806e-06

           Step           Time
        4345000     8690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65796e+03    2.62755e+04    1.76939e+04    1.67991e+03   -4.23232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14548e+03    1.50667e+05    7.93438e+05   -4.43909e+04   -5.76674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23895e+04   -4.77541e+06    9.35942e+05   -3.83947e+06   -3.82295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01275e+02   -5.60903e+01    4.85078e-06

           Step           Time
        4350000     8700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63944e+03    2.60759e+04    1.77785e+04    1.52577e+03   -4.45497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23345e+03    1.50746e+05    7.97325e+05   -4.44250e+04   -5.76811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22367e+04   -4.77343e+06    9.36276e+05   -3.83715e+06   -3.82291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01584e+02    6.21186e+01    4.74328e-06

           Step           Time
        4355000     8710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35433e+03    2.61820e+04    1.75386e+04    1.50176e+03   -4.25175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29099e+03    1.51172e+05    7.99046e+05   -4.44025e+04   -5.77166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21175e+04   -4.77511e+06    9.35079e+05   -3.84003e+06   -3.82292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.01380e+02    9.90024e+01    4.69929e-06

           Step           Time
        4360000     8720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62393e+03    2.60991e+04    1.77647e+04    1.64139e+03   -4.40287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08065e+03    1.50098e+05    7.99264e+05   -4.44196e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21169e+04   -4.77667e+06    9.34757e+05   -3.84191e+06   -3.82294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01535e+02    3.91647e+01    4.71158e-06

           Step           Time
        4365000     8730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50978e+03    2.60453e+04    1.77481e+04    1.65568e+03   -4.15446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00150e+03    1.50873e+05    7.97906e+05   -4.44488e+04   -5.77160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19710e+04   -4.77650e+06    9.36274e+05   -3.84022e+06   -3.82288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.01799e+02    2.95151e+01    4.88410e-06

           Step           Time
        4370000     8740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46180e+03    2.58400e+04    1.77703e+04    1.61512e+03   -4.42827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15939e+03    1.51218e+05    7.93308e+05   -4.43983e+04   -5.76591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21617e+04   -4.77520e+06    9.35267e+05   -3.83993e+06   -3.82291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.01342e+02   -2.59729e+01    4.61574e-06

           Step           Time
        4375000     8750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40776e+03    2.55413e+04    1.77278e+04    1.60199e+03   -4.36183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06682e+03    1.51300e+05    7.98536e+05   -4.43735e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23750e+04   -4.77602e+06    9.33822e+05   -3.84220e+06   -3.82287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.01117e+02    8.29449e+00    4.77180e-06

           Step           Time
        4380000     8760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43047e+03    2.60529e+04    1.74912e+04    1.59482e+03   -4.17077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14890e+03    1.51159e+05    7.90998e+05   -4.43595e+04   -5.76284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22817e+04   -4.77421e+06    9.39008e+05   -3.83520e+06   -3.82292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.00990e+02   -7.77634e+01    4.88327e-06

           Step           Time
        4385000     8770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61401e+03    2.62401e+04    1.74533e+04    1.67542e+03   -4.18161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05144e+03    1.51067e+05    7.98163e+05   -4.43930e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24098e+04   -4.77382e+06    9.37176e+05   -3.83664e+06   -3.82279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.01293e+02    2.79767e+01    4.75587e-06

           Step           Time
        4390000     8780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71547e+03    2.60720e+04    1.77476e+04    1.53298e+03   -4.33621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07688e+03    1.50806e+05    7.98092e+05   -4.44368e+04   -5.76952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26909e+04   -4.77356e+06    9.38019e+05   -3.83554e+06   -3.82281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.01691e+02    3.32928e+01    4.70620e-06

Writing checkpoint, step 4390300 at Sun Mar 24 08:51:56 2024


           Step           Time
        4395000     8790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53185e+03    2.56413e+04    1.75665e+04    1.64974e+03   -4.21879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22109e+03    1.51154e+05    7.91211e+05   -4.43487e+04   -5.76584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21148e+04   -4.77731e+06    9.33794e+05   -3.84352e+06   -3.82276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.00893e+02   -1.03808e+02    4.64622e-06

           Step           Time
        4400000     8800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80142e+03    2.59733e+04    1.76626e+04    1.65139e+03   -4.18665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15220e+03    1.51190e+05    7.97135e+05   -4.44319e+04   -5.77106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23446e+04   -4.77576e+06    9.38312e+05   -3.83745e+06   -3.82279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.01646e+02    1.67257e+01    4.78197e-06

           Step           Time
        4405000     8810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44923e+03    2.58568e+04    1.77138e+04    1.74898e+03   -4.21823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08102e+03    1.51349e+05    7.98891e+05   -4.43967e+04   -5.77740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22498e+04   -4.78067e+06    9.34472e+05   -3.84620e+06   -3.82276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.01327e+02    6.01944e+00    4.64183e-06

           Step           Time
        4410000     8820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27974e+03    2.56270e+04    1.73863e+04    1.51766e+03   -4.38653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24794e+03    1.51630e+05    7.94422e+05   -4.44062e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24411e+04   -4.77688e+06    9.35186e+05   -3.84169e+06   -3.82278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.01414e+02   -1.12870e+01    4.74816e-06

           Step           Time
        4415000     8830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51436e+03    2.58826e+04    1.76211e+04    1.58885e+03   -4.28513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13891e+03    1.50914e+05    7.99642e+05   -4.43847e+04   -5.77635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19106e+04   -4.77981e+06    9.38835e+05   -3.84098e+06   -3.82280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.01218e+02    2.66118e+01    4.60328e-06

           Step           Time
        4420000     8840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69448e+03    2.57554e+04    1.77073e+04    1.54422e+03   -4.28328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14325e+03    1.51245e+05    7.96289e+05   -4.43665e+04   -5.76816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24845e+04   -4.77395e+06    9.34763e+05   -3.83918e+06   -3.82272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.01054e+02   -2.36656e+01    4.72565e-06

           Step           Time
        4425000     8850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61831e+03    2.64156e+04    1.77734e+04    1.63541e+03   -4.25918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10089e+03    1.51375e+05    7.92329e+05   -4.43507e+04   -5.76265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22363e+04   -4.77178e+06    9.37449e+05   -3.83433e+06   -3.82272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.00911e+02   -6.84145e+01    4.67023e-06

           Step           Time
        4430000     8860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54212e+03    2.63217e+04    1.78460e+04    1.58666e+03   -4.29623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16702e+03    1.51334e+05    7.96758e+05   -4.43861e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21093e+04   -4.77508e+06    9.36708e+05   -3.83837e+06   -3.82268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.01232e+02    9.91653e-01    4.85242e-06

           Step           Time
        4435000     8870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52345e+03    2.61477e+04    1.78388e+04    1.56313e+03   -4.32891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13068e+03    1.51171e+05    7.96987e+05   -4.43989e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20822e+04   -4.77709e+06    9.35792e+05   -3.84130e+06   -3.82262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01348e+02    1.57246e+00    4.65446e-06

           Step           Time
        4440000     8880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43017e+03    2.55862e+04    1.77374e+04    1.65051e+03   -4.22940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16890e+03    1.51110e+05    7.98413e+05   -4.44831e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23862e+04   -4.77814e+06    9.36969e+05   -3.84117e+06   -3.82260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.02110e+02    5.17530e+01    4.78091e-06

           Step           Time
        4445000     8890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28610e+03    2.58941e+04    1.76280e+04    1.60785e+03   -4.24446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19691e+03    1.50934e+05    7.99825e+05   -4.44442e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22159e+04   -4.77483e+06    9.37235e+05   -3.83759e+06   -3.82265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.01758e+02    1.05027e+02    4.78164e-06

           Step           Time
        4450000     8900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29786e+03    2.58122e+04    1.75412e+04    1.69439e+03   -4.20143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35005e+03    1.50722e+05    7.98166e+05   -4.43938e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21936e+04   -4.77900e+06    9.34677e+05   -3.84432e+06   -3.82256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.01301e+02    3.22683e+01    4.67845e-06

           Step           Time
        4455000     8910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55369e+03    2.61012e+04    1.78126e+04    1.59980e+03   -4.34909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16277e+03    1.50843e+05    7.98533e+05   -4.44285e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25248e+04   -4.77556e+06    9.38420e+05   -3.83714e+06   -3.82250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.01616e+02    4.02701e+01    4.71257e-06

           Step           Time
        4460000     8920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50685e+03    2.61256e+04    1.77827e+04    1.59985e+03   -4.34268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00603e+03    1.50909e+05    7.91841e+05   -4.43925e+04   -5.76379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21277e+04   -4.77463e+06    9.35388e+05   -3.83924e+06   -3.82251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.01289e+02   -9.77106e+01    4.76525e-06

           Step           Time
        4465000     8930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68915e+03    2.62080e+04    1.76410e+04    1.61111e+03   -4.39644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07630e+03    1.50340e+05    7.94034e+05   -4.43417e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22394e+04   -4.77512e+06    9.36216e+05   -3.83890e+06   -3.82255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.00829e+02   -4.95205e+01    4.71369e-06

           Step           Time
        4470000     8940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30004e+03    2.60907e+04    1.77843e+04    1.57289e+03   -4.37624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12233e+03    1.50199e+05    7.98910e+05   -4.44118e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20880e+04   -4.78051e+06    9.36749e+05   -3.84376e+06   -3.82256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01464e+02    9.69597e+00    4.70848e-06

           Step           Time
        4475000     8950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16130e+03    2.57489e+04    1.76314e+04    1.57960e+03   -4.37865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11226e+03    1.50911e+05    7.96690e+05   -4.44350e+04   -5.77424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22052e+04   -4.78102e+06    9.37931e+05   -3.84309e+06   -3.82251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.01674e+02   -7.22807e+00    4.69721e-06

           Step           Time
        4480000     8960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30210e+03    2.57637e+04    1.78174e+04    1.56516e+03   -4.32025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21874e+03    1.51439e+05    7.94873e+05   -4.44446e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21842e+04   -4.77836e+06    9.35660e+05   -3.84270e+06   -3.82252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.01762e+02   -2.82302e+01    4.89970e-06

           Step           Time
        4485000     8970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58932e+03    2.59458e+04    1.77749e+04    1.56841e+03   -4.29516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01030e+03    1.50560e+05    7.99989e+05   -4.43733e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20494e+04   -4.77704e+06    9.36217e+05   -3.84083e+06   -3.82248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01115e+02    1.86260e+01    4.67303e-06

           Step           Time
        4490000     8980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45642e+03    2.62316e+04    1.78096e+04    1.63792e+03   -4.36685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19920e+03    1.50831e+05    7.93291e+05   -4.44007e+04   -5.76392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22443e+04   -4.77298e+06    9.37195e+05   -3.83579e+06   -3.82241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.01364e+02   -4.65886e+01    4.72326e-06

           Step           Time
        4495000     8990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64728e+03    2.60928e+04    1.75276e+04    1.63967e+03   -4.24303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08849e+03    1.50489e+05    7.97079e+05   -4.43829e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20369e+04   -4.77638e+06    9.36572e+05   -3.83981e+06   -3.82242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.01203e+02   -2.08044e+01    4.82096e-06

           Step           Time
        4500000     9000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46278e+03    2.63920e+04    1.76119e+04    1.57004e+03   -4.36475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14393e+03    1.50738e+05    7.94221e+05   -4.44654e+04   -5.76718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17545e+04   -4.77612e+06    9.37944e+05   -3.83818e+06   -3.82243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.01950e+02    4.84624e+00    4.65052e-06

           Step           Time
        4505000     9010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66644e+03    2.62658e+04    1.77303e+04    1.60430e+03   -4.40136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05049e+03    1.51291e+05    7.93533e+05   -4.43733e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21863e+04   -4.77466e+06    9.39924e+05   -3.83474e+06   -3.82242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14084e+02   -2.01116e+02   -4.18925e+01    4.77287e-06

           Step           Time
        4510000     9020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60029e+03    2.60528e+04    1.75618e+04    1.61281e+03   -4.30895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10297e+03    1.50204e+05    8.00194e+05   -4.44742e+04   -5.77547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20909e+04   -4.77883e+06    9.35768e+05   -3.84306e+06   -3.82240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.02030e+02    4.80792e+00    4.67202e-06

           Step           Time
        4515000     9030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70984e+03    2.56284e+04    1.76462e+04    1.60610e+03   -4.24679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99663e+03    1.51111e+05    7.99228e+05   -4.45089e+04   -5.77478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20348e+04   -4.77858e+06    9.34951e+05   -3.84362e+06   -3.82232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.02345e+02    2.40746e+01    4.78995e-06

           Step           Time
        4520000     9040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57929e+03    2.61885e+04    1.77028e+04    1.59889e+03   -4.22160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17302e+03    1.50465e+05    7.95721e+05   -4.44788e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21306e+04   -4.77604e+06    9.37842e+05   -3.83819e+06   -3.82229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.02071e+02    1.99381e+01    4.63810e-06

           Step           Time
        4525000     9050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23758e+03    2.62064e+04    1.77079e+04    1.57710e+03   -4.29632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14895e+03    1.50606e+05    7.96137e+05   -4.44720e+04   -5.76701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21216e+04   -4.77404e+06    9.37767e+05   -3.83627e+06   -3.82228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.02010e+02    4.13927e+01    4.66992e-06

           Step           Time
        4530000     9060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56693e+03    2.52411e+04    1.76300e+04    1.46550e+03   -4.21974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18545e+03    1.51110e+05    7.94844e+05   -4.43391e+04   -5.76708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24750e+04   -4.77512e+06    9.36201e+05   -3.83892e+06   -3.82231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.00806e+02   -5.45363e+01    4.72252e-06

           Step           Time
        4535000     9070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56973e+03    2.59437e+04    1.78294e+04    1.77670e+03   -4.41765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01076e+03    1.50309e+05    7.97963e+05   -4.44499e+04   -5.77329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19089e+04   -4.77885e+06    9.35096e+05   -3.84375e+06   -3.82227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.01810e+02    1.19956e+01    4.88179e-06

           Step           Time
        4540000     9080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67429e+03    2.56716e+04    1.76499e+04    1.54564e+03   -4.26198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03931e+03    1.50706e+05    7.96055e+05   -4.44252e+04   -5.77131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23128e+04   -4.77835e+06    9.35956e+05   -3.84239e+06   -3.82220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.01586e+02   -2.64205e+01    4.74122e-06

           Step           Time
        4545000     9090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40414e+03    2.61356e+04    1.77509e+04    1.62744e+03   -4.37460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17146e+03    1.50806e+05    7.96089e+05   -4.44845e+04   -5.77570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23504e+04   -4.78223e+06    9.36075e+05   -3.84615e+06   -3.82218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.02124e+02   -2.34302e+00    4.71470e-06

           Step           Time
        4550000     9100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65273e+03    2.56998e+04    1.76868e+04    1.65772e+03   -4.32911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13513e+03    1.51101e+05    7.96142e+05   -4.43682e+04   -5.76859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22054e+04   -4.77501e+06    9.36189e+05   -3.83882e+06   -3.82214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.01070e+02   -4.10126e+01    4.82146e-06

           Step           Time
        4555000     9110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30480e+03    2.56500e+04    1.76088e+04    1.54309e+03   -4.26191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16885e+03    1.51190e+05    7.96464e+05   -4.44322e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21539e+04   -4.77761e+06    9.35514e+05   -3.84210e+06   -3.82208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.01649e+02   -1.35091e+01    4.77789e-06

           Step           Time
        4560000     9120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28447e+03    2.60013e+04    1.77468e+04    1.66229e+03   -4.18460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00482e+03    1.50642e+05    8.00590e+05   -4.44190e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23588e+04   -4.77976e+06    9.34732e+05   -3.84503e+06   -3.82205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.01530e+02    5.22126e+01    4.63922e-06

           Step           Time
        4565000     9130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32752e+03    2.62298e+04    1.77356e+04    1.68839e+03   -4.32478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08343e+03    1.51160e+05    8.01763e+05   -4.43879e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21942e+04   -4.77797e+06    9.37282e+05   -3.84069e+06   -3.82207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.01248e+02    7.06645e+01    4.76207e-06

           Step           Time
        4570000     9140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51500e+03    2.59727e+04    1.79794e+04    1.61851e+03   -4.32222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15749e+03    1.51437e+05    7.94842e+05   -4.43134e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21704e+04   -4.77340e+06    9.35818e+05   -3.83758e+06   -3.82204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.00573e+02   -2.85314e+01    4.71816e-06

           Step           Time
        4575000     9150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22751e+03    2.58947e+04    1.74997e+04    1.52700e+03   -4.38115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06760e+03    1.50958e+05    7.99507e+05   -4.44076e+04   -5.77758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21903e+04   -4.78149e+06    9.38096e+05   -3.84340e+06   -3.82212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.01426e+02    3.80415e+01    4.71241e-06

           Step           Time
        4580000     9160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24625e+03    2.60148e+04    1.77145e+04    1.73035e+03   -4.39460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11465e+03    1.50994e+05    7.96744e+05   -4.44264e+04   -5.77370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19386e+04   -4.78003e+06    9.34070e+05   -3.84596e+06   -3.82196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.01597e+02   -6.65604e-01    4.66208e-06

Writing checkpoint, step 4584600 at Sun Mar 24 09:06:56 2024


           Step           Time
        4585000     9170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65625e+03    2.58554e+04    1.77662e+04    1.64472e+03   -4.18857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16844e+03    1.50671e+05    7.89705e+05   -4.43631e+04   -5.76126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20991e+04   -4.77425e+06    9.38592e+05   -3.83566e+06   -3.82203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.01023e+02   -9.79289e+01    4.72367e-06

           Step           Time
        4590000     9180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56562e+03    2.57936e+04    1.75462e+04    1.64979e+03   -4.24173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12504e+03    1.50869e+05    8.00238e+05   -4.43623e+04   -5.77708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21285e+04   -4.77977e+06    9.38545e+05   -3.84123e+06   -3.82199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.01015e+02    1.45615e+01    4.66388e-06

           Step           Time
        4595000     9190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45579e+03    2.62035e+04    1.73840e+04    1.53790e+03   -4.28025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25981e+03    1.51460e+05    7.93731e+05   -4.44352e+04   -5.76920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19696e+04   -4.77791e+06    9.35982e+05   -3.84193e+06   -3.82190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.01676e+02    8.39705e+00    4.69567e-06

           Step           Time
        4600000     9200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34281e+03    2.63939e+04    1.78073e+04    1.57908e+03   -4.29267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14756e+03    1.50837e+05    7.97478e+05   -4.43652e+04   -5.77353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22448e+04   -4.77835e+06    9.38830e+05   -3.83952e+06   -3.82190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.01042e+02    9.85603e+00    4.79421e-06

           Step           Time
        4605000     9210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60503e+03    2.56406e+04    1.75015e+04    1.63403e+03   -4.32993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08943e+03    1.51021e+05    7.97696e+05   -4.44032e+04   -5.77350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18578e+04   -4.77919e+06    9.34539e+05   -3.84465e+06   -3.82188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12284e+02   -2.01387e+02   -5.42114e+00    4.89746e-06

           Step           Time
        4610000     9220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57877e+03    2.59583e+04    1.76347e+04    1.58661e+03   -4.38857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96808e+03    1.51102e+05    7.97092e+05   -4.44382e+04   -5.77393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21565e+04   -4.77968e+06    9.39432e+05   -3.84024e+06   -3.82189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.01704e+02   -1.86934e+01    4.69019e-06

           Step           Time
        4615000     9230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66644e+03    2.61257e+04    1.76908e+04    1.67428e+03   -4.49451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14558e+03    1.51059e+05    7.93277e+05   -4.44354e+04   -5.76549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20542e+04   -4.77473e+06    9.38337e+05   -3.83639e+06   -3.82188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.01678e+02   -4.22180e+01    4.67495e-06

           Step           Time
        4620000     9240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39298e+03    2.65706e+04    1.76377e+04    1.54029e+03   -4.29915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05112e+03    1.50960e+05    7.96048e+05   -4.44557e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20351e+04   -4.77700e+06    9.38290e+05   -3.83871e+06   -3.82187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.01862e+02   -4.52994e+00    4.64452e-06

           Step           Time
        4625000     9250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36550e+03    2.63776e+04    1.78577e+04    1.57677e+03   -4.28284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07915e+03    1.50767e+05    7.96189e+05   -4.43549e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21125e+04   -4.77537e+06    9.35930e+05   -3.83944e+06   -3.82178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.00949e+02   -2.51822e+00    4.69411e-06

           Step           Time
        4630000     9260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32203e+03    2.62589e+04    1.78036e+04    1.62290e+03   -4.29249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10091e+03    1.50541e+05    7.96888e+05   -4.44246e+04   -5.77440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22585e+04   -4.78032e+06    9.37235e+05   -3.84309e+06   -3.82172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.01581e+02   -5.52533e+00    4.78052e-06

           Step           Time
        4635000     9270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38850e+03    2.60459e+04    1.76997e+04    1.73980e+03   -4.31785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10367e+03    1.50553e+05    7.92065e+05   -4.43903e+04   -5.76349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22061e+04   -4.77440e+06    9.37280e+05   -3.83712e+06   -3.82174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01269e+02   -6.69076e+01    4.85126e-06

           Step           Time
        4640000     9280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47419e+03    2.59754e+04    1.74167e+04    1.64701e+03   -4.31664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08262e+03    1.50505e+05    7.96377e+05   -4.43948e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20597e+04   -4.77628e+06    9.35378e+05   -3.84090e+06   -3.82173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.01310e+02    5.89980e+00    4.59934e-06

           Step           Time
        4645000     9290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39916e+03    2.61434e+04    1.75854e+04    1.55754e+03   -4.30864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08498e+03    1.50656e+05    7.95966e+05   -4.43819e+04   -5.76700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20569e+04   -4.77424e+06    9.37284e+05   -3.83696e+06   -3.82172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.01193e+02    2.32274e+00    4.72170e-06

           Step           Time
        4650000     9300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59613e+03    2.62145e+04    1.75348e+04    1.65515e+03   -4.25091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08614e+03    1.50814e+05    7.97180e+05   -4.43775e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26511e+04   -4.77523e+06    9.39401e+05   -3.83583e+06   -3.82167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13909e+02   -2.01154e+02    6.38873e+00    4.82734e-06

           Step           Time
        4655000     9310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35350e+03    2.61374e+04    1.77226e+04    1.61298e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06815e+03    1.51055e+05    7.98211e+05   -4.44007e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17660e+04   -4.77548e+06    9.37054e+05   -3.83842e+06   -3.82157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.01363e+02    3.28865e+01    4.63008e-06

           Step           Time
        4660000     9320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56645e+03    2.60912e+04    1.76489e+04    1.66012e+03   -4.34155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11864e+03    1.50582e+05    7.96218e+05   -4.43996e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21413e+04   -4.77605e+06    9.37443e+05   -3.83860e+06   -3.82158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.01353e+02    1.16701e+01    4.70171e-06

           Step           Time
        4665000     9330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47179e+03    2.58576e+04    1.75865e+04    1.57613e+03   -4.33439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12180e+03    1.50351e+05    7.98809e+05   -4.44817e+04   -5.77398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18026e+04   -4.77922e+06    9.38928e+05   -3.84030e+06   -3.82159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.02098e+02    1.26495e+01    4.78359e-06

           Step           Time
        4670000     9340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49754e+03    2.55419e+04    1.75203e+04    1.63469e+03   -4.34466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11692e+03    1.50770e+05    7.99041e+05   -4.43954e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21312e+04   -4.77653e+06    9.32718e+05   -3.84381e+06   -3.82148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11676e+02   -2.01315e+02    3.75630e+01    4.75529e-06

           Step           Time
        4675000     9350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82278e+03    2.61926e+04    1.74898e+04    1.67254e+03   -4.36585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11100e+03    1.50792e+05    7.94199e+05   -4.43739e+04   -5.76338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23781e+04   -4.77146e+06    9.35243e+05   -3.83622e+06   -3.82148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.01121e+02   -1.60077e+01    4.76180e-06

           Step           Time
        4680000     9360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84665e+03    2.57974e+04    1.77783e+04    1.71709e+03   -4.33887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10177e+03    1.50045e+05    7.99316e+05   -4.44856e+04   -5.77319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21659e+04   -4.77724e+06    9.36712e+05   -3.84053e+06   -3.82143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.02133e+02    6.65676e+01    4.82505e-06

           Step           Time
        4685000     9370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55680e+03    2.62909e+04    1.77180e+04    1.48954e+03   -4.17095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08451e+03    1.50527e+05    8.00895e+05   -4.43096e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20815e+04   -4.77509e+06    9.35063e+05   -3.84002e+06   -3.82145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.00539e+02    4.89179e+01    4.71924e-06

           Step           Time
        4690000     9380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37457e+03    2.57979e+04    1.78518e+04    1.66335e+03   -4.17335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16881e+03    1.50732e+05    7.96708e+05   -4.44077e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21080e+04   -4.77677e+06    9.34570e+05   -3.84220e+06   -3.82141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.01427e+02    4.99509e+00    4.63612e-06

           Step           Time
        4695000     9390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66354e+03    2.63404e+04    1.76129e+04    1.59406e+03   -4.41917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95428e+03    1.50556e+05    7.93581e+05   -4.44052e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24390e+04   -4.77629e+06    9.33015e+05   -3.84327e+06   -3.82138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11775e+02   -2.01405e+02   -5.67548e+01    4.67231e-06

           Step           Time
        4700000     9400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42917e+03    2.60194e+04    1.76599e+04    1.54537e+03   -4.27538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16555e+03    1.50655e+05    7.98061e+05   -4.44426e+04   -5.77154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22346e+04   -4.77649e+06    9.37559e+05   -3.83893e+06   -3.82137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.01743e+02    5.44959e+01    4.79375e-06

           Step           Time
        4705000     9410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51943e+03    2.60934e+04    1.77568e+04    1.64219e+03   -4.35619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01301e+03    1.50809e+05    8.01749e+05   -4.43983e+04   -5.78017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21327e+04   -4.78120e+06    9.35578e+05   -3.84563e+06   -3.82133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.01342e+02    3.71108e+01    4.68892e-06

           Step           Time
        4710000     9420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54230e+03    2.62579e+04    1.77098e+04    1.60265e+03   -4.23160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27721e+03    1.50523e+05    7.94879e+05   -4.43873e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21820e+04   -4.77360e+06    9.35773e+05   -3.83783e+06   -3.82135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.01242e+02   -2.41101e+01    4.63106e-06

           Step           Time
        4715000     9430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07054e+03    2.58445e+04    1.77325e+04    1.68345e+03   -4.23051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09929e+03    1.50612e+05    7.93785e+05   -4.44352e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20567e+04   -4.78135e+06    9.35525e+05   -3.84583e+06   -3.82129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.01676e+02   -3.39357e+01    4.80779e-06

           Step           Time
        4720000     9440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18404e+03    2.61413e+04    1.75585e+04    1.65127e+03   -4.29888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07323e+03    1.50958e+05    8.03775e+05   -4.44549e+04   -5.77969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21921e+04   -4.77891e+06    9.33715e+05   -3.84520e+06   -3.82128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.01855e+02    1.08848e+02    4.79341e-06

           Step           Time
        4725000     9450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40359e+03    2.58385e+04    1.79069e+04    1.58020e+03   -4.36217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12240e+03    1.51306e+05    7.86300e+05   -4.44147e+04   -5.75914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21192e+04   -4.77534e+06    9.34513e+05   -3.84083e+06   -3.82133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.01491e+02   -1.29802e+02    4.54646e-06

           Step           Time
        4730000     9460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46974e+03    2.58323e+04    1.77473e+04    1.53020e+03   -4.34483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00221e+03    1.51564e+05    7.98201e+05   -4.44547e+04   -5.77311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21139e+04   -4.77745e+06    9.36901e+05   -3.84055e+06   -3.82132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.01853e+02    2.81855e+01    4.64206e-06

           Step           Time
        4735000     9470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63671e+03    2.65225e+04    1.76437e+04    1.70465e+03   -4.34485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99432e+03    1.50205e+05    7.95271e+05   -4.43404e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24977e+04   -4.77179e+06    9.40865e+05   -3.83092e+06   -3.82126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14398e+02   -2.00817e+02   -1.83417e+01    4.71916e-06

           Step           Time
        4740000     9480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45589e+03    2.63380e+04    1.76165e+04    1.63737e+03   -4.25538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99803e+03    1.50498e+05    8.01911e+05   -4.44496e+04   -5.77858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23738e+04   -4.77945e+06    9.35829e+05   -3.84362e+06   -3.82123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01807e+02    7.63490e+01    4.63737e-06

           Step           Time
        4745000     9490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40925e+03    2.64223e+04    1.76476e+04    1.62487e+03   -4.24374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14614e+03    1.50670e+05    7.96283e+05   -4.43955e+04   -5.76618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17351e+04   -4.77288e+06    9.39945e+05   -3.83294e+06   -3.82127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.01316e+02    1.31437e+01    4.81278e-06

           Step           Time
        4750000     9500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89465e+03    2.62758e+04    1.75158e+04    1.57766e+03   -4.50697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10961e+03    1.49872e+05    7.96825e+05   -4.44283e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20193e+04   -4.77719e+06    9.37538e+05   -3.83965e+06   -3.82119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.01614e+02   -9.38416e-02    4.65410e-06

           Step           Time
        4755000     9510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32939e+03    2.56590e+04    1.78775e+04    1.57288e+03   -4.31921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12916e+03    1.50854e+05    8.00234e+05   -4.44626e+04   -5.77415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20495e+04   -4.77722e+06    9.37668e+05   -3.83956e+06   -3.82122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01925e+02    6.60678e+01    4.72950e-06

           Step           Time
        4760000     9520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44973e+03    2.57578e+04    1.77914e+04    1.66883e+03   -4.37153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04647e+03    1.51014e+05    7.95631e+05   -4.44451e+04   -5.77221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19005e+04   -4.77976e+06    9.36883e+05   -3.84288e+06   -3.82118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01766e+02   -7.13760e+00    4.65068e-06

           Step           Time
        4765000     9530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60626e+03    2.60919e+04    1.76777e+04    1.45593e+03   -4.31195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99068e+03    1.51420e+05    7.97384e+05   -4.44409e+04   -5.77064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21818e+04   -4.77559e+06    9.38016e+05   -3.83757e+06   -3.82113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.01728e+02   -7.44666e+00    4.72691e-06

           Step           Time
        4770000     9540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33579e+03    2.64790e+04    1.76778e+04    1.49752e+03   -4.34018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13313e+03    1.50729e+05    7.95275e+05   -4.44124e+04   -5.76482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24483e+04   -4.77200e+06    9.38304e+05   -3.83369e+06   -3.82108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.01469e+02    4.10992e+00    4.63114e-06

           Step           Time
        4775000     9550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31192e+03    2.62450e+04    1.76874e+04    1.63867e+03   -4.29305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22815e+03    1.51008e+05    7.95041e+05   -4.44148e+04   -5.76770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21045e+04   -4.77514e+06    9.35780e+05   -3.83936e+06   -3.82106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.01491e+02    1.16740e+01    4.63293e-06

Writing checkpoint, step 4775400 at Sun Mar 24 09:21:56 2024


           Step           Time
        4780000     9560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50790e+03    2.60053e+04    1.77431e+04    1.65102e+03   -4.28302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12582e+03    1.50687e+05    7.97990e+05   -4.44283e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19713e+04   -4.77935e+06    9.35872e+05   -3.84348e+06   -3.82110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.01614e+02    9.80075e+00    4.72389e-06

           Step           Time
        4785000     9570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38668e+03    2.60896e+04    1.76361e+04    1.56796e+03   -4.47464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15325e+03    1.50728e+05    7.96777e+05   -4.44526e+04   -5.77112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20114e+04   -4.77769e+06    9.37290e+05   -3.84040e+06   -3.82105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01834e+02    1.13240e+01    4.74056e-06

           Step           Time
        4790000     9580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56236e+03    2.61681e+04    1.75366e+04    1.53613e+03   -4.25787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08898e+03    1.50141e+05    7.97516e+05   -4.43680e+04   -5.77248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20900e+04   -4.77847e+06    9.36563e+05   -3.84191e+06   -3.82099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.01068e+02   -1.40321e+01    4.58229e-06

           Step           Time
        4795000     9590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76583e+03    2.59284e+04    1.76628e+04    1.59587e+03   -4.29258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19425e+03    1.49957e+05    7.97690e+05   -4.43871e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22734e+04   -4.77267e+06    9.36779e+05   -3.83589e+06   -3.82104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.01240e+02    3.98599e+01    4.81992e-06

           Step           Time
        4800000     9600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66156e+03    2.59634e+04    1.78494e+04    1.63984e+03   -4.21430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07988e+03    1.49974e+05    7.94598e+05   -4.43970e+04   -5.76505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20769e+04   -4.77382e+06    9.37744e+05   -3.83608e+06   -3.82100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.01330e+02   -4.76811e+01    4.60953e-06

           Step           Time
        4805000     9610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30404e+03    2.64585e+04    1.77087e+04    1.62564e+03   -4.48773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19628e+03    1.50117e+05    7.94470e+05   -4.44316e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18706e+04   -4.78003e+06    9.38761e+05   -3.84127e+06   -3.82102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.01643e+02   -2.02290e+01    4.85642e-06

           Step           Time
        4810000     9620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47900e+03    2.61493e+04    1.76545e+04    1.71595e+03   -4.35104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36867e+03    1.50774e+05    7.92530e+05   -4.43600e+04   -5.76009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21579e+04   -4.76998e+06    9.37173e+05   -3.83280e+06   -3.82097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.00995e+02   -2.96547e+01    4.64090e-06

           Step           Time
        4815000     9630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25029e+03    2.62885e+04    1.77802e+04    1.59184e+03   -4.34666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19861e+03    1.50602e+05    7.97199e+05   -4.43420e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23693e+04   -4.77752e+06    9.39421e+05   -3.83809e+06   -3.82100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13916e+02   -2.00832e+02   -3.72746e+00    4.66115e-06

           Step           Time
        4820000     9640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41536e+03    2.60878e+04    1.78655e+04    1.57784e+03   -4.43601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18063e+03    1.50291e+05    7.94397e+05   -4.44568e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20435e+04   -4.77616e+06    9.38480e+05   -3.83768e+06   -3.82093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.01872e+02   -1.12267e+01    4.61078e-06

           Step           Time
        4825000     9650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56560e+03    2.58583e+04    1.75655e+04    1.61721e+03   -4.29331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21418e+03    1.50655e+05    7.97414e+05   -4.44370e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20288e+04   -4.77766e+06    9.38935e+05   -3.83872e+06   -3.82092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.01692e+02    4.22688e+01    4.62770e-06

           Step           Time
        4830000     9660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58602e+03    2.62526e+04    1.74417e+04    1.59192e+03   -4.30237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14031e+03    1.50534e+05    7.96729e+05   -4.44174e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24377e+04   -4.77444e+06    9.36891e+05   -3.83754e+06   -3.82100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.01515e+02    5.22226e+01    4.68577e-06

           Step           Time
        4835000     9670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27035e+03    2.58065e+04    1.79916e+04    1.56467e+03   -4.48259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14719e+03    1.50817e+05    7.95314e+05   -4.44213e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21771e+04   -4.77883e+06    9.38319e+05   -3.84051e+06   -3.82096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.01550e+02   -1.24374e+01    4.72143e-06

           Step           Time
        4840000     9680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69117e+03    2.63023e+04    1.75424e+04    1.63766e+03   -4.31891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00952e+03    1.50441e+05    7.96658e+05   -4.44295e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22850e+04   -4.77502e+06    9.36854e+05   -3.83817e+06   -3.82085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.01624e+02    1.76248e+00    4.55456e-06

           Step           Time
        4845000     9690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23221e+03    2.60132e+04    1.75926e+04    1.63517e+03   -4.20919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14654e+03    1.50816e+05    7.95860e+05   -4.44075e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25661e+04   -4.77583e+06    9.36558e+05   -3.83928e+06   -3.82087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.01425e+02    1.44445e+01    4.67642e-06

           Step           Time
        4850000     9700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51095e+03    2.62367e+04    1.74909e+04    1.52688e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19800e+03    1.50571e+05    7.94529e+05   -4.43983e+04   -5.76505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22886e+04   -4.77335e+06    9.37097e+05   -3.83625e+06   -3.82088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.01341e+02   -2.28046e+01    4.59340e-06

           Step           Time
        4855000     9710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64108e+03    2.61723e+04    1.75725e+04    1.53304e+03   -4.29573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05862e+03    1.50557e+05    7.93583e+05   -4.43726e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25871e+04   -4.77693e+06    9.36561e+05   -3.84037e+06   -3.82085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01109e+02   -6.82250e+01    4.74478e-06

           Step           Time
        4860000     9720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50929e+03    2.57672e+04    1.76274e+04    1.58699e+03   -4.25904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14993e+03    1.51024e+05    7.94702e+05   -4.44298e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21064e+04   -4.77923e+06    9.38408e+05   -3.84083e+06   -3.82082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.01627e+02   -3.37353e+01    4.59529e-06

           Step           Time
        4865000     9730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33617e+03    2.64579e+04    1.79224e+04    1.59812e+03   -4.48014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29548e+03    1.51036e+05    7.97441e+05   -4.43998e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21797e+04   -4.77328e+06    9.37921e+05   -3.83536e+06   -3.82074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.01355e+02    4.43746e+01    4.78458e-06

           Step           Time
        4870000     9740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33759e+03    2.57753e+04    1.76644e+04    1.55061e+03   -4.43199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13809e+03    1.50970e+05    7.99834e+05   -4.44264e+04   -5.77542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22463e+04   -4.77876e+06    9.34950e+05   -3.84381e+06   -3.82078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.01596e+02    5.19758e+01    4.88981e-06

           Step           Time
        4875000     9750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29880e+03    2.61008e+04    1.78014e+04    1.65649e+03   -4.40160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04781e+03    1.50720e+05    7.94491e+05   -4.44172e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22391e+04   -4.77666e+06    9.36012e+05   -3.84065e+06   -3.82074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.01513e+02   -4.02501e+01    4.76976e-06

           Step           Time
        4880000     9760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56800e+03    2.61108e+04    1.75282e+04    1.63131e+03   -4.38524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24420e+03    1.50327e+05    7.96205e+05   -4.43638e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22780e+04   -4.77660e+06    9.36609e+05   -3.84000e+06   -3.82072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01029e+02   -5.68100e+00    4.78490e-06

           Step           Time
        4885000     9770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58288e+03    2.62458e+04    1.77952e+04    1.62178e+03   -4.41937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17308e+03    1.50297e+05    7.95494e+05   -4.43562e+04   -5.76895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23592e+04   -4.77615e+06    9.37400e+05   -3.83875e+06   -3.82070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.00961e+02   -3.69246e+01    4.67271e-06

           Step           Time
        4890000     9780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63617e+03    2.63089e+04    1.76532e+04    1.64593e+03   -4.37956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02654e+03    1.50386e+05    7.92474e+05   -4.43699e+04   -5.76501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22408e+04   -4.77539e+06    9.34778e+05   -3.84061e+06   -3.82065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.01085e+02   -8.09465e+01    4.74753e-06

           Step           Time
        4895000     9790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64350e+03    2.54702e+04    1.79042e+04    1.58868e+03   -4.38876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03463e+03    1.51457e+05    7.92683e+05   -4.43560e+04   -5.76652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24355e+04   -4.77605e+06    9.37207e+05   -3.83884e+06   -3.82072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.00959e+02   -7.46484e+01    4.63169e-06

           Step           Time
        4900000     9800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31698e+03    2.58426e+04    1.76512e+04    1.55836e+03   -4.41480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26685e+03    1.51145e+05    7.93581e+05   -4.44634e+04   -5.76610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22513e+04   -4.77536e+06    9.36294e+05   -3.83907e+06   -3.82066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.01932e+02    2.67291e+01    4.73111e-06

           Step           Time
        4905000     9810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42552e+03    2.63628e+04    1.76058e+04    1.58765e+03   -4.34838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12344e+03    1.50426e+05    7.97152e+05   -4.44335e+04   -5.76572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19872e+04   -4.77183e+06    9.37250e+05   -3.83458e+06   -3.82064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.01661e+02    4.88965e+01    4.85893e-06

           Step           Time
        4910000     9820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21996e+03    2.61265e+04    1.78586e+04    1.62417e+03   -4.40947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22193e+03    1.50435e+05    7.97462e+05   -4.43391e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21606e+04   -4.77786e+06    9.38559e+05   -3.83930e+06   -3.82060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.00806e+02    1.51755e+01    4.75883e-06

           Step           Time
        4915000     9830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59915e+03    2.61045e+04    1.78152e+04    1.66460e+03   -4.42769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37749e+03    1.50441e+05    7.95259e+05   -4.43474e+04   -5.76461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22387e+04   -4.77189e+06    9.36409e+05   -3.83548e+06   -3.82052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.00881e+02    1.72410e+01    4.61622e-06

           Step           Time
        4920000     9840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50623e+03    2.60883e+04    1.75142e+04    1.56061e+03   -4.36276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10628e+03    1.50395e+05    7.96045e+05   -4.43987e+04   -5.76716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23395e+04   -4.77436e+06    9.36136e+05   -3.83823e+06   -3.82052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.01346e+02    3.40729e+00    4.82561e-06

           Step           Time
        4925000     9850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36702e+03    2.63967e+04    1.77271e+04    1.54755e+03   -4.51724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10734e+03    1.50022e+05    7.98531e+05   -4.44401e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20990e+04   -4.77726e+06    9.33284e+05   -3.84398e+06   -3.82052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11865e+02   -2.01721e+02    5.38177e+01    4.70746e-06

           Step           Time
        4930000     9860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47116e+03    2.61251e+04    1.78596e+04    1.60631e+03   -4.45885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07115e+03    1.50551e+05    7.94104e+05   -4.43527e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20410e+04   -4.77591e+06    9.36986e+05   -3.83892e+06   -3.82054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.00929e+02   -4.56053e+01    4.74651e-06

           Step           Time
        4935000     9870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31747e+03    2.64124e+04    1.76113e+04    1.63558e+03   -4.29570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14718e+03    1.50270e+05    7.91567e+05   -4.43662e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18255e+04   -4.77847e+06    9.36923e+05   -3.84155e+06   -3.82052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.01051e+02   -9.87786e+01    4.72890e-06

           Step           Time
        4940000     9880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56673e+03    2.61879e+04    1.75882e+04    1.52904e+03   -4.26092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07666e+03    1.50566e+05    7.98810e+05   -4.44565e+04   -5.77434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21685e+04   -4.77857e+06    9.37514e+05   -3.84106e+06   -3.82043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.01870e+02    3.42290e+01    4.83457e-06

           Step           Time
        4945000     9890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40717e+03    2.60566e+04    1.77236e+04    1.58697e+03   -4.25123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26408e+03    1.50389e+05    7.98398e+05   -4.44692e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22264e+04   -4.77327e+06    9.34955e+05   -3.83831e+06   -3.82040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.01985e+02    7.96494e+01    4.81719e-06

           Step           Time
        4950000     9900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30646e+03    2.56991e+04    1.76723e+04    1.63375e+03   -4.33488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23945e+03    1.50902e+05    7.94899e+05   -4.43882e+04   -5.76855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22396e+04   -4.77668e+06    9.35716e+05   -3.84097e+06   -3.82039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.01250e+02   -1.97059e+01    4.89614e-06

           Step           Time
        4955000     9910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33185e+03    2.62079e+04    1.76930e+04    1.56103e+03   -4.36779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05774e+03    1.50623e+05    7.96568e+05   -4.44863e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23881e+04   -4.77759e+06    9.36025e+05   -3.84156e+06   -3.82031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.02140e+02    9.68594e+00    4.74795e-06

           Step           Time
        4960000     9920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47719e+03    2.64631e+04    1.75951e+04    1.73436e+03   -4.35067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14147e+03    1.50423e+05    7.96225e+05   -4.44616e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25423e+04   -4.77672e+06    9.38214e+05   -3.83850e+06   -3.82033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.01915e+02    2.13170e+01    4.77215e-06

           Step           Time
        4965000     9930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48868e+03    2.54888e+04    1.75549e+04    1.59508e+03   -4.29880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13477e+03    1.51093e+05    7.93507e+05   -4.44025e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22041e+04   -4.77757e+06    9.34997e+05   -3.84258e+06   -3.82034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.01380e+02   -4.25412e+01    4.78798e-06

Writing checkpoint, step 4966200 at Sun Mar 24 09:36:56 2024


           Step           Time
        4970000     9940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53742e+03    2.61559e+04    1.76417e+04    1.61703e+03   -4.32556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08803e+03    1.50922e+05    7.96871e+05   -4.43735e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23603e+04   -4.77631e+06    9.36296e+05   -3.84002e+06   -3.82032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.01118e+02   -1.29119e+01    4.67448e-06

           Step           Time
        4975000     9950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43723e+03    2.59834e+04    1.76424e+04    1.65672e+03   -4.30249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06672e+03    1.51099e+05    7.95725e+05   -4.43720e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21480e+04   -4.77597e+06    9.37590e+05   -3.83838e+06   -3.82036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.01104e+02   -3.52634e+01    4.55567e-06

           Step           Time
        4980000     9960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32608e+03    2.62851e+04    1.75875e+04    1.56579e+03   -4.31080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90719e+03    1.50571e+05    7.95394e+05   -4.44390e+04   -5.76611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24172e+04   -4.77380e+06    9.36021e+05   -3.83778e+06   -3.82029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.01711e+02    2.18004e+01    4.68538e-06

           Step           Time
        4985000     9970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24962e+03    2.60529e+04    1.79187e+04    1.59176e+03   -4.53511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08831e+03    1.50980e+05    7.98124e+05   -4.44592e+04   -5.77454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23447e+04   -4.77918e+06    9.37041e+05   -3.84214e+06   -3.82028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.01894e+02    3.59874e+01    4.61295e-06

           Step           Time
        4990000     9980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21511e+03    2.60343e+04    1.78398e+04    1.63792e+03   -4.47964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07889e+03    1.50808e+05    7.97339e+05   -4.44212e+04   -5.77534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21699e+04   -4.78111e+06    9.36696e+05   -3.84442e+06   -3.82025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.01550e+02    5.69429e+00    4.61061e-06

           Step           Time
        4995000     9990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43675e+03    2.58821e+04    1.77455e+04    1.62310e+03   -4.38438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20904e+03    1.50962e+05    7.95502e+05   -4.44539e+04   -5.77084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21651e+04   -4.77815e+06    9.35447e+05   -3.84271e+06   -3.82023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.01846e+02   -3.02065e+01    4.62387e-06

           Step           Time
        5000000    10000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27635e+03    2.60666e+04    1.75868e+04    1.62607e+03   -4.51800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15207e+03    1.50724e+05    7.95165e+05   -4.43737e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22105e+04   -4.77654e+06    9.37039e+05   -3.83950e+06   -3.82017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.01119e+02   -1.72701e+01    4.68224e-06

           Step           Time
        5005000    10010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46818e+03    2.61355e+04    1.77904e+04    1.64457e+03   -4.37302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09034e+03    1.50278e+05    7.93392e+05   -4.43999e+04   -5.76551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20794e+04   -4.77540e+06    9.38027e+05   -3.83738e+06   -3.82019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.01356e+02   -4.25275e+01    4.72837e-06

           Step           Time
        5010000    10020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67517e+03    2.58460e+04    1.77462e+04    1.64885e+03   -4.47315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03086e+03    1.51037e+05    7.96737e+05   -4.44098e+04   -5.76848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24796e+04   -4.77416e+06    9.35538e+05   -3.83862e+06   -3.82015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.01446e+02   -4.80367e+00    4.66387e-06

           Step           Time
        5015000    10030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52403e+03    2.63410e+04    1.76393e+04    1.71096e+03   -4.33060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11227e+03    1.50367e+05    7.97931e+05   -4.44560e+04   -5.77627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21407e+04   -4.78129e+06    9.39595e+05   -3.84169e+06   -3.82009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.01865e+02    3.51813e+01    4.75904e-06

           Step           Time
        5020000    10040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33523e+03    2.63192e+04    1.79650e+04    1.58389e+03   -4.38053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18094e+03    1.50653e+05    7.97796e+05   -4.44396e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22532e+04   -4.77583e+06    9.38740e+05   -3.83709e+06   -3.82011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.01716e+02    3.25947e+01    4.72178e-06

           Step           Time
        5025000    10050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27504e+03    2.59739e+04    1.76757e+04    1.55914e+03   -4.33816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03335e+03    1.51330e+05    7.97447e+05   -4.43993e+04   -5.77405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20069e+04   -4.77949e+06    9.38700e+05   -3.84079e+06   -3.82016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.01351e+02   -2.96074e+01    4.75386e-06

           Step           Time
        5030000    10060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44546e+03    2.62201e+04    1.76818e+04    1.70541e+03   -4.44389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17120e+03    1.50250e+05    7.93100e+05   -4.43793e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23221e+04   -4.77626e+06    9.38928e+05   -3.83733e+06   -3.82011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.01169e+02   -4.10938e+01    4.78072e-06

           Step           Time
        5035000    10070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55934e+03    2.56465e+04    1.75959e+04    1.56364e+03   -4.35213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16045e+03    1.50564e+05    7.99217e+05   -4.44367e+04   -5.77624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22537e+04   -4.78047e+06    9.31768e+05   -3.84870e+06   -3.81999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11358e+02   -2.01690e+02    2.77917e+01    4.74701e-06

           Step           Time
        5040000    10080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44554e+03    2.64953e+04    1.75219e+04    1.60053e+03   -4.37044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16250e+03    1.50526e+05    7.98031e+05   -4.44441e+04   -5.76983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24693e+04   -4.77439e+06    9.37294e+05   -3.83710e+06   -3.81997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.01757e+02    8.88031e+01    4.70197e-06

           Step           Time
        5045000    10090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68658e+03    2.59827e+04    1.77209e+04    1.55120e+03   -4.45233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22632e+03    1.50812e+05    7.99420e+05   -4.44382e+04   -5.77332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21148e+04   -4.77670e+06    9.39425e+05   -3.83727e+06   -3.82001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13917e+02   -2.01704e+02    3.34859e+01    4.80294e-06

           Step           Time
        5050000    10100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39457e+03    2.65747e+04    1.78907e+04    1.52904e+03   -4.56091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13621e+03    1.50548e+05    7.93995e+05   -4.43905e+04   -5.76262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23916e+04   -4.77111e+06    9.36102e+05   -3.83501e+06   -3.81990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.01271e+02    1.09463e+01    4.71737e-06

           Step           Time
        5055000    10110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54025e+03    2.58801e+04    1.76080e+04    1.56309e+03   -4.38526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99426e+03    1.50701e+05    7.93588e+05   -4.43855e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24229e+04   -4.77639e+06    9.34799e+05   -3.84160e+06   -3.81991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.01226e+02   -7.08233e+01    4.78517e-06

           Step           Time
        5060000    10120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31921e+03    2.59738e+04    1.76504e+04    1.48600e+03   -4.38936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23624e+03    1.50983e+05    7.98422e+05   -4.44212e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26232e+04   -4.77621e+06    9.39550e+05   -3.83666e+06   -3.81992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.01549e+02    6.26852e+01    4.74032e-06

           Step           Time
        5065000    10130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40698e+03    2.59629e+04    1.77095e+04    1.59552e+03   -4.47191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19681e+03    1.50920e+05    7.98194e+05   -4.44522e+04   -5.77417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22773e+04   -4.77883e+06    9.36419e+05   -3.84241e+06   -3.81989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.01831e+02    4.19881e+01    4.60179e-06

           Step           Time
        5070000    10140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28786e+03    2.59941e+04    1.77017e+04    1.58196e+03   -4.44152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08778e+03    1.50415e+05    7.94571e+05   -4.44163e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20800e+04   -4.77628e+06    9.40049e+05   -3.83623e+06   -3.81987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14125e+02   -2.01505e+02   -2.42326e+01    4.74424e-06

           Step           Time
        5075000    10150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57112e+03    2.63501e+04    1.75404e+04    1.46771e+03   -4.27496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21696e+03    1.50661e+05    7.96365e+05   -4.43747e+04   -5.76895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26001e+04   -4.77483e+06    9.35464e+05   -3.83936e+06   -3.81981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.01128e+02   -2.59073e+00    4.66366e-06

           Step           Time
        5080000    10160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34517e+03    2.64174e+04    1.75854e+04    1.64160e+03   -4.34605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15892e+03    1.49906e+05    7.92676e+05   -4.43365e+04   -5.76524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22437e+04   -4.77595e+06    9.35990e+05   -3.83996e+06   -3.81985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.00782e+02   -8.65630e+01    4.80017e-06

           Step           Time
        5085000    10170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69583e+03    2.57843e+04    1.73936e+04    1.57873e+03   -4.23994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04271e+03    1.50560e+05    7.99052e+05   -4.44231e+04   -5.77696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21820e+04   -4.78134e+06    9.36920e+05   -3.84442e+06   -3.81979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.01566e+02    1.51288e+01    4.69620e-06

           Step           Time
        5090000    10180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31633e+03    2.58450e+04    1.76630e+04    1.59930e+03   -4.31200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17332e+03    1.50669e+05    7.98952e+05   -4.43498e+04   -5.77294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21990e+04   -4.77718e+06    9.33560e+05   -3.84362e+06   -3.81973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11957e+02   -2.00903e+02    1.98101e+01    4.73310e-06

           Step           Time
        5095000    10190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42959e+03    2.57496e+04    1.78252e+04    1.62388e+03   -4.37803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05733e+03    1.50704e+05    8.01180e+05   -4.44215e+04   -5.77385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20140e+04   -4.77607e+06    9.37476e+05   -3.83860e+06   -3.81972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.01552e+02    6.76964e+01    4.81197e-06

           Step           Time
        5100000    10200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32369e+03    2.61259e+04    1.73749e+04    1.58812e+03   -4.31604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15299e+03    1.50881e+05    7.95573e+05   -4.44017e+04   -5.76780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22440e+04   -4.77525e+06    9.37014e+05   -3.83824e+06   -3.81970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.01373e+02    1.00070e+01    4.80335e-06

           Step           Time
        5105000    10210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30250e+03    2.59931e+04    1.74465e+04    1.53938e+03   -4.27701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17468e+03    1.50509e+05    7.89471e+05   -4.44273e+04   -5.76207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20141e+04   -4.77632e+06    9.33798e+05   -3.84253e+06   -3.81967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.01605e+02   -1.03612e+02    4.87375e-06

           Step           Time
        5110000    10220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53969e+03    2.58081e+04    1.76435e+04    1.48281e+03   -4.30099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10207e+03    1.50896e+05    7.96315e+05   -4.43903e+04   -5.77235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23136e+04   -4.77894e+06    9.37694e+05   -3.84124e+06   -3.81970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.01269e+02    5.81628e+00    4.68377e-06

           Step           Time
        5115000    10230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73656e+03    2.63369e+04    1.76451e+04    1.73242e+03   -4.40310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12767e+03    1.50274e+05    7.97192e+05   -4.44286e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21442e+04   -4.77699e+06    9.35945e+05   -3.84104e+06   -3.81966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.01616e+02   -1.09169e+01    4.65575e-06

           Step           Time
        5120000    10240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41777e+03    2.60364e+04    1.77262e+04    1.62236e+03   -4.32098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05891e+03    1.50234e+05    7.93427e+05   -4.43908e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21693e+04   -4.77548e+06    9.36984e+05   -3.83850e+06   -3.81962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.01274e+02   -5.95323e+01    4.75069e-06

           Step           Time
        5125000    10250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62883e+03    2.59778e+04    1.78989e+04    1.58717e+03   -4.39951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21059e+03    1.50430e+05    7.97197e+05   -4.43871e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20273e+04   -4.77422e+06    9.38556e+05   -3.83567e+06   -3.81959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.01241e+02    1.95781e+01    4.71092e-06

           Step           Time
        5130000    10260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46833e+03    2.63782e+04    1.77059e+04    1.63462e+03   -4.33185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05273e+03    1.50619e+05    7.93894e+05   -4.44280e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22083e+04   -4.77887e+06    9.37451e+05   -3.84142e+06   -3.81962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.01611e+02   -3.86639e+01    4.80677e-06

           Step           Time
        5135000    10270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41992e+03    2.64380e+04    1.77483e+04    1.68626e+03   -4.39214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12484e+03    1.50237e+05    7.97142e+05   -4.43630e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22247e+04   -4.77527e+06    9.37114e+05   -3.83816e+06   -3.81953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.01022e+02    1.35078e+01    4.86158e-06

           Step           Time
        5140000    10280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54516e+03    2.60160e+04    1.78936e+04    1.57318e+03   -4.38565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11724e+03    1.50779e+05    7.97770e+05   -4.44278e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20734e+04   -4.77470e+06    9.38123e+05   -3.83657e+06   -3.81956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.01609e+02    3.72525e+01    4.69823e-06

           Step           Time
        5145000    10290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30804e+03    2.59018e+04    1.78180e+04    1.55600e+03   -4.31971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03058e+03    1.50908e+05    7.95921e+05   -4.44708e+04   -5.77245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24812e+04   -4.77932e+06    9.37067e+05   -3.84225e+06   -3.81951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.01999e+02    4.19427e+00    4.79619e-06

           Step           Time
        5150000    10300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59085e+03    2.59395e+04    1.78610e+04    1.60334e+03   -4.40276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09538e+03    1.50602e+05    7.98642e+05   -4.44454e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22293e+04   -4.77500e+06    9.35225e+05   -3.83978e+06   -3.81947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.01769e+02    3.76133e+01    4.78553e-06

           Step           Time
        5155000    10310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56265e+03    2.57109e+04    1.75484e+04    1.58499e+03   -4.37187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07003e+03    1.51146e+05    7.97031e+05   -4.44016e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18733e+04   -4.77824e+06    9.35534e+05   -3.84271e+06   -3.81953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.01372e+02   -3.43938e+01    4.80058e-06

Writing checkpoint, step 5155100 at Sun Mar 24 09:51:58 2024


           Step           Time
        5160000    10320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71893e+03    2.67165e+04    1.78408e+04    1.61685e+03   -4.47234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06091e+03    1.50362e+05    7.95095e+05   -4.43880e+04   -5.76710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22159e+04   -4.77434e+06    9.38912e+05   -3.83543e+06   -3.81945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.01249e+02   -1.40503e+01    4.77778e-06

           Step           Time
        5165000    10330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45699e+03    2.57890e+04    1.77836e+04    1.54929e+03   -4.26677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20886e+03    1.51328e+05    7.95208e+05   -4.43939e+04   -5.76946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19219e+04   -4.77688e+06    9.36185e+05   -3.84069e+06   -3.81947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.01302e+02   -1.36971e+01    4.84391e-06

           Step           Time
        5170000    10340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40532e+03    2.63801e+04    1.75264e+04    1.62745e+03   -4.26018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36119e+03    1.50652e+05    7.92627e+05   -4.44528e+04   -5.76991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18063e+04   -4.78023e+06    9.35319e+05   -3.84491e+06   -3.81938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.01836e+02   -1.55715e+01    4.77049e-06

           Step           Time
        5175000    10350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36408e+03    2.62066e+04    1.76752e+04    1.62999e+03   -4.38642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06024e+03    1.50248e+05    7.99931e+05   -4.44671e+04   -5.77509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20921e+04   -4.77874e+06    9.37174e+05   -3.84156e+06   -3.81937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.01966e+02    7.06329e+01    4.76043e-06

           Step           Time
        5180000    10360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77497e+03    2.62077e+04    1.77740e+04    1.55615e+03   -4.38705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09885e+03    1.50664e+05    7.96861e+05   -4.43648e+04   -5.76788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21301e+04   -4.77357e+06    9.38047e+05   -3.83552e+06   -3.81928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01038e+02   -1.07202e+01    4.75115e-06

           Step           Time
        5185000    10370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47819e+03    2.58366e+04    1.77918e+04    1.56848e+03   -4.38264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11464e+03    1.51368e+05    7.97344e+05   -4.43896e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21700e+04   -4.77474e+06    9.33919e+05   -3.84082e+06   -3.81926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12077e+02   -2.01263e+02    4.22301e+00    4.63813e-06

           Step           Time
        5190000    10380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46572e+03    2.60388e+04    1.77047e+04    1.63201e+03   -4.33036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25724e+03    1.50277e+05    7.97018e+05   -4.44152e+04   -5.76520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24544e+04   -4.77109e+06    9.36747e+05   -3.83435e+06   -3.81928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01495e+02    5.77035e+01    4.83146e-06

           Step           Time
        5195000    10390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46652e+03    2.60031e+04    1.77674e+04    1.58597e+03   -4.14920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05580e+03    1.50718e+05    7.97156e+05   -4.43710e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20675e+04   -4.77586e+06    9.37483e+05   -3.83838e+06   -3.81928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01095e+02   -1.56205e+01    4.79400e-06

           Step           Time
        5200000    10400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66034e+03    2.62334e+04    1.77011e+04    1.59597e+03   -4.39296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20033e+03    1.50702e+05    7.98899e+05   -4.43602e+04   -5.76848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24000e+04   -4.77184e+06    9.38772e+05   -3.83307e+06   -3.81921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.00997e+02    4.67234e+01    4.78789e-06

           Step           Time
        5205000    10410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29625e+03    2.62819e+04    1.76638e+04    1.62174e+03   -4.28822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16318e+03    1.50879e+05    7.94660e+05   -4.44094e+04   -5.76897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22036e+04   -4.77690e+06    9.35506e+05   -3.84139e+06   -3.81923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.01442e+02   -4.22722e+01    4.80285e-06

           Step           Time
        5210000    10420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69853e+03    2.58981e+04    1.78815e+04    1.67604e+03   -4.37266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09704e+03    1.50363e+05    7.99703e+05   -4.44200e+04   -5.77567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22562e+04   -4.77889e+06    9.37924e+05   -3.84096e+06   -3.81921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01539e+02    1.86477e+01    4.79323e-06

           Step           Time
        5215000    10430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51684e+03    2.57507e+04    1.75721e+04    1.60740e+03   -4.21480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13284e+03    1.50326e+05    7.95910e+05   -4.44229e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23150e+04   -4.77811e+06    9.35970e+05   -3.84214e+06   -3.81918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01565e+02   -8.45380e+00    4.87986e-06

           Step           Time
        5220000    10440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18280e+03    2.61649e+04    1.78547e+04    1.59856e+03   -4.41657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10983e+03    1.50918e+05    7.94855e+05   -4.43529e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21379e+04   -4.77703e+06    9.35836e+05   -3.84120e+06   -3.81917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.00931e+02   -9.06429e+00    4.62335e-06

           Step           Time
        5225000    10450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58638e+03    2.63701e+04    1.77405e+04    1.61081e+03   -4.24560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06536e+03    1.50669e+05    7.97156e+05   -4.44101e+04   -5.76672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23332e+04   -4.77185e+06    9.39633e+05   -3.83221e+06   -3.81914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.01449e+02    4.57480e+01    4.85140e-06

           Step           Time
        5230000    10460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28997e+03    2.61710e+04    1.79736e+04    1.66357e+03   -4.45284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24044e+03    1.50638e+05    8.00487e+05   -4.43853e+04   -5.77393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23907e+04   -4.77592e+06    9.34773e+05   -3.84115e+06   -3.81909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.01225e+02    5.69731e+01    4.76327e-06

           Step           Time
        5235000    10470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47689e+03    2.65456e+04    1.76099e+04    1.57834e+03   -4.39067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25335e+03    1.50584e+05    8.00852e+05   -4.44089e+04   -5.77550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21953e+04   -4.77720e+06    9.38900e+05   -3.83830e+06   -3.81909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.01438e+02    6.40812e+01    4.85381e-06

           Step           Time
        5240000    10480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34976e+03    2.57010e+04    1.78458e+04    1.64436e+03   -4.49785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24830e+03    1.50859e+05    7.89008e+05   -4.43139e+04   -5.75850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22604e+04   -4.77239e+06    9.34987e+05   -3.83741e+06   -3.81909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.00578e+02   -9.69090e+01    4.68349e-06

           Step           Time
        5245000    10490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50729e+03    2.61072e+04    1.76570e+04    1.67498e+03   -4.36829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16844e+03    1.49967e+05    7.95848e+05   -4.44038e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20272e+04   -4.77826e+06    9.34357e+05   -3.84390e+06   -3.81902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12223e+02   -2.01391e+02   -1.27162e+01    4.70658e-06

           Step           Time
        5250000    10500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46200e+03    2.61311e+04    1.78148e+04    1.65026e+03   -4.37829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16427e+03    1.50353e+05    7.93647e+05   -4.43787e+04   -5.76578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22063e+04   -4.77511e+06    9.34296e+05   -3.84081e+06   -3.81902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.01165e+02   -4.56890e+01    4.55738e-06

           Step           Time
        5255000    10510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35795e+03    2.61228e+04    1.80074e+04    1.69066e+03   -4.34868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26939e+03    1.50382e+05    7.95936e+05   -4.43421e+04   -5.76678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23585e+04   -4.77334e+06    9.36925e+05   -3.83642e+06   -3.81896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.00833e+02   -2.92035e+00    4.70808e-06

           Step           Time
        5260000    10520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67026e+03    2.58620e+04    1.76486e+04    1.67907e+03   -4.34616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12101e+03    1.50708e+05    7.97839e+05   -4.43783e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24425e+04   -4.77563e+06    9.33805e+05   -3.84182e+06   -3.81892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.01160e+02    7.92755e+00    4.64581e-06

           Step           Time
        5265000    10530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62208e+03    2.62051e+04    1.79570e+04    1.71691e+03   -4.40069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10469e+03    1.50255e+05    7.94039e+05   -4.43750e+04   -5.76728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20419e+04   -4.77611e+06    9.36778e+05   -3.83933e+06   -3.81891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.01131e+02   -2.66131e+01    4.65744e-06

           Step           Time
        5270000    10540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27736e+03    2.64180e+04    1.76865e+04    1.57677e+03   -4.34336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15842e+03    1.50014e+05    7.93594e+05   -4.43719e+04   -5.76519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21309e+04   -4.77505e+06    9.36054e+05   -3.83899e+06   -3.81893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.01103e+02   -1.72843e+01    4.58605e-06

           Step           Time
        5275000    10550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55451e+03    2.56233e+04    1.77135e+04    1.46916e+03   -4.20549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20791e+03    1.50750e+05    8.00416e+05   -4.44536e+04   -5.77755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21534e+04   -4.78032e+06    9.34451e+05   -3.84587e+06   -3.81892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.01843e+02    3.62640e+01    4.67406e-06

           Step           Time
        5280000    10560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66107e+03    2.61046e+04    1.75365e+04    1.63820e+03   -4.30289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04784e+03    1.50621e+05    7.94823e+05   -4.44065e+04   -5.76938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24154e+04   -4.77724e+06    9.39855e+05   -3.83739e+06   -3.81898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14061e+02   -2.01416e+02   -5.32368e+01    4.83481e-06

           Step           Time
        5285000    10570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46662e+03    2.61518e+04    1.77254e+04    1.64054e+03   -4.28725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12145e+03    1.50457e+05    8.00830e+05   -4.43935e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24433e+04   -4.77492e+06    9.37505e+05   -3.83742e+06   -3.81893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.01298e+02    6.23920e+01    4.59865e-06

           Step           Time
        5290000    10580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52342e+03    2.58545e+04    1.78377e+04    1.57829e+03   -4.31292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19316e+03    1.50544e+05    7.99882e+05   -4.44137e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21583e+04   -4.77454e+06    9.36577e+05   -3.83796e+06   -3.81890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.01481e+02    7.21352e+01    4.83901e-06

           Step           Time
        5295000    10590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37817e+03    2.62997e+04    1.76212e+04    1.52532e+03   -4.37007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06751e+03    1.50101e+05    7.92666e+05   -4.43393e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18124e+04   -4.77850e+06    9.36298e+05   -3.84221e+06   -3.81888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.00808e+02   -1.14790e+02    4.66212e-06

           Step           Time
        5300000    10600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62374e+03    2.62739e+04    1.73823e+04    1.54301e+03   -4.24954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20425e+03    1.50653e+05    8.00827e+05   -4.44055e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21199e+04   -4.77422e+06    9.37604e+05   -3.83662e+06   -3.81881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01407e+02    6.82415e+01    4.68565e-06

           Step           Time
        5305000    10610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81584e+03    2.64224e+04    1.76138e+04    1.73191e+03   -4.33193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05163e+03    1.50203e+05    8.00946e+05   -4.44555e+04   -5.77422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22020e+04   -4.77602e+06    9.36654e+05   -3.83936e+06   -3.81877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.01860e+02    7.56103e+01    4.79111e-06

           Step           Time
        5310000    10620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62691e+03    2.61241e+04    1.76642e+04    1.59732e+03   -4.33346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24258e+03    1.50778e+05    7.99905e+05   -4.43833e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23379e+04   -4.77303e+06    9.38139e+05   -3.83489e+06   -3.81881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.01206e+02    6.62329e+01    4.94306e-06

           Step           Time
        5315000    10630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71074e+03    2.61335e+04    1.74375e+04    1.69229e+03   -4.23066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06069e+03    1.50305e+05    7.92660e+05   -4.43826e+04   -5.76630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23672e+04   -4.77655e+06    9.39591e+05   -3.83696e+06   -3.81880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13972e+02   -2.01200e+02   -7.39025e+01    4.70955e-06

           Step           Time
        5320000    10640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58806e+03    2.59135e+04    1.77036e+04    1.65144e+03   -4.32159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13129e+03    1.50568e+05    7.99376e+05   -4.43822e+04   -5.77270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24173e+04   -4.77606e+06    9.37280e+05   -3.83878e+06   -3.81879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01196e+02    4.46788e+01    4.77811e-06

           Step           Time
        5325000    10650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40766e+03    2.60064e+04    1.76080e+04    1.61620e+03   -4.30651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22001e+03    1.49858e+05    7.94763e+05   -4.43763e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23954e+04   -4.77679e+06    9.34474e+05   -3.84231e+06   -3.81872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.01142e+02   -4.96061e+01    4.71172e-06

           Step           Time
        5330000    10660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06648e+03    2.63055e+04    1.77883e+04    1.73002e+03   -4.35833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22527e+03    1.50683e+05    7.96314e+05   -4.44068e+04   -5.76626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77286e+06    9.36933e+05   -3.83593e+06   -3.81876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.01419e+02    3.45704e+01    4.67066e-06

           Step           Time
        5335000    10670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59801e+03    2.62536e+04    1.76001e+04    1.56186e+03   -4.33309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19159e+03    1.50208e+05    7.94314e+05   -4.44268e+04   -5.76517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20561e+04   -4.77415e+06    9.36027e+05   -3.83812e+06   -3.81871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.01600e+02    2.62268e+00    4.70193e-06

           Step           Time
        5340000    10680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48828e+03    2.62613e+04    1.79105e+04    1.58680e+03   -4.30658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09525e+03    1.50060e+05    7.96984e+05   -4.44159e+04   -5.76968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19106e+04   -4.77611e+06    9.36883e+05   -3.83922e+06   -3.81873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01501e+02    7.28632e+00    4.73728e-06

Writing checkpoint, step 5343200 at Sun Mar 24 10:06:56 2024


           Step           Time
        5345000    10690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20457e+03    2.58519e+04    1.78893e+04    1.75168e+03   -4.27945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21323e+03    1.50547e+05    7.96156e+05   -4.44859e+04   -5.77361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21394e+04   -4.78063e+06    9.35255e+05   -3.84537e+06   -3.81864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.02136e+02    3.05862e+00    4.80261e-06

           Step           Time
        5350000    10700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99026e+03    2.64882e+04    1.74514e+04    1.60532e+03   -4.37087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11747e+03    1.50108e+05    7.97821e+05   -4.44714e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21157e+04   -4.77309e+06    9.35475e+05   -3.83762e+06   -3.81861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.02005e+02    4.73559e+01    4.71065e-06

           Step           Time
        5355000    10710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21128e+03    2.62895e+04    1.75707e+04    1.66937e+03   -4.28381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19275e+03    1.49670e+05    7.99950e+05   -4.44406e+04   -5.77876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23216e+04   -4.78261e+06    9.37336e+05   -3.84527e+06   -3.81859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.01726e+02    3.63377e+01    4.73110e-06

           Step           Time
        5360000    10720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60181e+03    2.60224e+04    1.76180e+04    1.68083e+03   -4.34986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96061e+03    1.49785e+05    7.96591e+05   -4.43824e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23938e+04   -4.77636e+06    9.35718e+05   -3.84064e+06   -3.81856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.01198e+02   -9.11951e+00    4.66300e-06

           Step           Time
        5365000    10730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42949e+03    2.63742e+04    1.75884e+04    1.64876e+03   -4.35596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06958e+03    1.49340e+05    7.99534e+05   -4.43870e+04   -5.77315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20405e+04   -4.77787e+06    9.35424e+05   -3.84244e+06   -3.81856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01240e+02    3.01994e+01    4.76185e-06

           Step           Time
        5370000    10740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65690e+03    2.63983e+04    1.75711e+04    1.48961e+03   -4.30451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26449e+03    1.50249e+05    7.97789e+05   -4.43491e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20875e+04   -4.77428e+06    9.37909e+05   -3.83637e+06   -3.81851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.00896e+02    1.53747e+01    4.73264e-06

           Step           Time
        5375000    10750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52308e+03    2.64107e+04    1.76872e+04    1.63023e+03   -4.28735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17171e+03    1.50040e+05    8.00326e+05   -4.44121e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22109e+04   -4.77546e+06    9.40185e+05   -3.83528e+06   -3.81846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14171e+02   -2.01466e+02    5.53027e+01    4.65124e-06

           Step           Time
        5380000    10760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45727e+03    2.59071e+04    1.76387e+04    1.52760e+03   -4.29355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95439e+03    1.50371e+05    7.97180e+05   -4.44492e+04   -5.77286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24654e+04   -4.77910e+06    9.34555e+05   -3.84455e+06   -3.81849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.01803e+02    7.23210e+00    4.81724e-06

           Step           Time
        5385000    10770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49978e+03    2.59384e+04    1.75697e+04    1.55798e+03   -4.44931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21690e+03    1.50052e+05    7.98050e+05   -4.44061e+04   -5.77560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20953e+04   -4.78148e+06    9.35125e+05   -3.84635e+06   -3.81842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.01412e+02   -5.93124e-01    4.66539e-06

           Step           Time
        5390000    10780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49416e+03    2.56427e+04    1.76822e+04    1.62284e+03   -4.27320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02172e+03    1.50854e+05    7.96849e+05   -4.44491e+04   -5.77133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22566e+04   -4.77763e+06    9.37059e+05   -3.84057e+06   -3.81845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.01802e+02   -1.32596e+01    4.75113e-06

           Step           Time
        5395000    10790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75161e+03    2.60868e+04    1.78136e+04    1.65191e+03   -4.44234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16034e+03    1.50474e+05    8.00361e+05   -4.44429e+04   -5.77399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20443e+04   -4.77654e+06    9.37369e+05   -3.83917e+06   -3.81835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01746e+02    5.88826e+01    4.61298e-06

           Step           Time
        5400000    10800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66863e+03    2.62580e+04    1.77555e+04    1.62183e+03   -4.25928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06703e+03    1.49902e+05    7.97132e+05   -4.44378e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22716e+04   -4.77527e+06    9.35654e+05   -3.83962e+06   -3.81832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01700e+02    2.32395e+01    4.62412e-06

           Step           Time
        5405000    10810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46871e+03    2.59106e+04    1.77259e+04    1.54553e+03   -4.31857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14127e+03    1.50382e+05    7.98390e+05   -4.43733e+04   -5.77242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23519e+04   -4.77720e+06    9.39174e+05   -3.83802e+06   -3.81831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.01116e+02    2.34304e+01    4.86103e-06

           Step           Time
        5410000    10820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83101e+03    2.57432e+04    1.75000e+04    1.55910e+03   -4.21266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09755e+03    1.49946e+05    7.96946e+05   -4.44022e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21732e+04   -4.77692e+06    9.36834e+05   -3.84009e+06   -3.81829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.01377e+02   -1.42808e+01    4.74404e-06

           Step           Time
        5415000    10830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78092e+03    2.60317e+04    1.78143e+04    1.80637e+03   -4.45097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20442e+03    1.49875e+05    7.96143e+05   -4.44112e+04   -5.76433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23692e+04   -4.77117e+06    9.39362e+05   -3.83181e+06   -3.81827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.01459e+02    3.49083e+01    4.75616e-06

           Step           Time
        5420000    10840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43317e+03    2.59897e+04    1.77343e+04    1.58763e+03   -4.29706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28746e+03    1.49736e+05    7.95065e+05   -4.43955e+04   -5.76805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22361e+04   -4.77667e+06    9.35400e+05   -3.84127e+06   -3.81819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.01316e+02   -1.90450e+01    4.79141e-06

           Step           Time
        5425000    10850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37490e+03    2.58886e+04    1.78054e+04    1.59594e+03   -4.24421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23488e+03    1.50366e+05    7.96241e+05   -4.44412e+04   -5.76900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22881e+04   -4.77589e+06    9.37233e+05   -3.83865e+06   -3.81816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.01731e+02    4.07437e+01    4.66674e-06

           Step           Time
        5430000    10860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41925e+03    2.61321e+04    1.77267e+04    1.62699e+03   -4.27505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28114e+03    1.49704e+05    7.97667e+05   -4.43547e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22623e+04   -4.77516e+06    9.38577e+05   -3.83658e+06   -3.81815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.00947e+02    2.09265e+01    4.74840e-06

           Step           Time
        5435000    10870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53397e+03    2.59369e+04    1.77915e+04    1.60703e+03   -4.32243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19182e+03    1.50468e+05    7.94843e+05   -4.44186e+04   -5.77236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19946e+04   -4.78074e+06    9.36869e+05   -3.84387e+06   -3.81809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.01526e+02   -6.04597e+01    4.83607e-06

           Step           Time
        5440000    10880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12708e+03    2.59576e+04    1.77411e+04    1.69134e+03   -4.32358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11054e+03    1.50135e+05    7.93476e+05   -4.44133e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22332e+04   -4.77622e+06    9.37279e+05   -3.83894e+06   -3.81815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01478e+02   -5.42949e+01    4.64195e-06

           Step           Time
        5445000    10890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54411e+03    2.59775e+04    1.76252e+04    1.63124e+03   -4.32705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04603e+03    1.50064e+05    7.99507e+05   -4.44134e+04   -5.77658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19222e+04   -4.78101e+06    9.37367e+05   -3.84364e+06   -3.81807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.01479e+02    1.31455e+01    4.76808e-06

           Step           Time
        5450000    10900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29829e+03    2.62184e+04    1.75846e+04    1.51996e+03   -4.44960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23533e+03    1.50830e+05    7.93454e+05   -4.44170e+04   -5.76421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21903e+04   -4.77375e+06    9.35131e+05   -3.83862e+06   -3.81800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.01511e+02   -2.55520e+01    4.68456e-06

           Step           Time
        5455000    10910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39693e+03    2.59787e+04    1.75989e+04    1.60209e+03   -4.33908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26644e+03    1.50241e+05    7.98774e+05   -4.44364e+04   -5.77272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23575e+04   -4.77728e+06    9.33883e+05   -3.84340e+06   -3.81804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.01687e+02    2.24778e+01    4.64222e-06

           Step           Time
        5460000    10920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43913e+03    2.58838e+04    1.75835e+04    1.71595e+03   -4.36105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22087e+03    1.50417e+05    7.97184e+05   -4.44931e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20344e+04   -4.77960e+06    9.36615e+05   -3.84298e+06   -3.81799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.02202e+02   -2.45527e+01    4.86356e-06

           Step           Time
        5465000    10930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83616e+03    2.65394e+04    1.77294e+04    1.50524e+03   -4.31501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00552e+03    1.50062e+05    7.98528e+05   -4.44266e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20042e+04   -4.77502e+06    9.37982e+05   -3.83704e+06   -3.81796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.01598e+02    2.41257e+01    4.78028e-06

           Step           Time
        5470000    10940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38821e+03    2.64266e+04    1.78883e+04    1.65431e+03   -4.44261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16771e+03    1.50684e+05    7.96024e+05   -4.43820e+04   -5.76792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20507e+04   -4.77446e+06    9.34664e+05   -3.83980e+06   -3.81795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.01195e+02   -1.11087e+01    4.69310e-06

           Step           Time
        5475000    10950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50221e+03    2.61614e+04    1.79292e+04    1.67618e+03   -4.35741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18550e+03    1.50689e+05    7.98464e+05   -4.44308e+04   -5.77284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27061e+04   -4.77631e+06    9.36443e+05   -3.83987e+06   -3.81789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.01636e+02    1.85256e+01    4.87522e-06

           Step           Time
        5480000    10960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75251e+03    2.62899e+04    1.79266e+04    1.55904e+03   -4.40532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01613e+03    1.50287e+05    7.93356e+05   -4.43765e+04   -5.76510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21165e+04   -4.77457e+06    9.37362e+05   -3.83721e+06   -3.81790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.01144e+02   -9.05850e+01    4.77936e-06

           Step           Time
        5485000    10970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45850e+03    2.68364e+04    1.75161e+04    1.56732e+03   -4.30787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20620e+03    1.50619e+05    7.93694e+05   -4.44474e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23745e+04   -4.77387e+06    9.37411e+05   -3.83646e+06   -3.81780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.01787e+02   -1.11879e+01    4.75680e-06

           Step           Time
        5490000    10980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65802e+03    2.61073e+04    1.77503e+04    1.66892e+03   -4.21850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02516e+03    1.51000e+05    7.92668e+05   -4.43944e+04   -5.76382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20978e+04   -4.77346e+06    9.37919e+05   -3.83554e+06   -3.81786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.01306e+02   -5.22589e+01    4.69124e-06

           Step           Time
        5495000    10990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65953e+03    2.60095e+04    1.76221e+04    1.65533e+03   -4.38063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01440e+03    1.50520e+05    7.91961e+05   -4.43700e+04   -5.76481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21333e+04   -4.77599e+06    9.35324e+05   -3.84066e+06   -3.81780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.01086e+02   -7.33431e+01    4.67416e-06

           Step           Time
        5500000    11000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42595e+03    2.57547e+04    1.77406e+04    1.60084e+03   -4.41843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23159e+03    1.50432e+05    7.95832e+05   -4.43564e+04   -5.76647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22556e+04   -4.77397e+06    9.37321e+05   -3.83665e+06   -3.81781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.00963e+02   -1.85252e+01    4.76209e-06

           Step           Time
        5505000    11010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40865e+03    2.58992e+04    1.76269e+04    1.62681e+03   -4.22048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25260e+03    1.51015e+05    7.96306e+05   -4.43509e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22328e+04   -4.77685e+06    9.36851e+05   -3.84000e+06   -3.81774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.00913e+02   -2.26738e+01    4.71441e-06

           Step           Time
        5510000    11020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56658e+03    2.58700e+04    1.76703e+04    1.53195e+03   -4.33540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12713e+03    1.50209e+05    7.98485e+05   -4.44410e+04   -5.77686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20879e+04   -4.78209e+06    9.35796e+05   -3.84629e+06   -3.81776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.01729e+02    3.64529e+01    4.74789e-06

           Step           Time
        5515000    11030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34618e+03    2.56997e+04    1.75955e+04    1.53882e+03   -4.40377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13947e+03    1.50896e+05    7.97068e+05   -4.43916e+04   -5.76900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22309e+04   -4.77528e+06    9.37595e+05   -3.83769e+06   -3.81776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01281e+02    3.36917e+01    4.75770e-06

           Step           Time
        5520000    11040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61574e+03    2.61756e+04    1.75309e+04    1.63343e+03   -4.30922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08504e+03    1.50859e+05    7.94391e+05   -4.44168e+04   -5.76481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21965e+04   -4.77305e+06    9.37002e+05   -3.83605e+06   -3.81768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01510e+02   -9.33376e+00    4.69460e-06

           Step           Time
        5525000    11050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20317e+03    2.62203e+04    1.76029e+04    1.60376e+03   -4.34479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18968e+03    1.50779e+05    7.99082e+05   -4.44134e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19543e+04   -4.77672e+06    9.38100e+05   -3.83862e+06   -3.81767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.01479e+02    5.15107e+01    4.81160e-06

           Step           Time
        5530000    11060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33177e+03    2.60604e+04    1.75763e+04    1.53625e+03   -4.41143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11840e+03    1.50974e+05    7.99791e+05   -4.43898e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25576e+04   -4.77421e+06    9.39194e+05   -3.83501e+06   -3.81770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.01265e+02    9.95975e+01    4.74431e-06

Writing checkpoint, step 5533200 at Sun Mar 24 10:21:56 2024


           Step           Time
        5535000    11070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38987e+03    2.63925e+04    1.76788e+04    1.74380e+03   -4.41285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19502e+03    1.50888e+05    7.96309e+05   -4.44106e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20574e+04   -4.77640e+06    9.36100e+05   -3.84030e+06   -3.81758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.01453e+02    4.42947e-01    4.79617e-06

           Step           Time
        5540000    11080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32275e+03    2.64789e+04    1.77136e+04    1.62494e+03   -4.33193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12694e+03    1.50585e+05    7.97156e+05   -4.44097e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23213e+04   -4.77600e+06    9.35811e+05   -3.84019e+06   -3.81759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.01445e+02   -5.50125e+00    4.76191e-06

           Step           Time
        5545000    11090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72833e+03    2.62743e+04    1.77408e+04    1.64988e+03   -4.38401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13629e+03    1.50845e+05    7.97547e+05   -4.43627e+04   -5.76511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25166e+04   -4.76942e+06    9.39064e+05   -3.83035e+06   -3.81759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.01019e+02    5.34322e+01    4.82916e-06

           Step           Time
        5550000    11100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30729e+03    2.61304e+04    1.75260e+04    1.64389e+03   -4.23999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12243e+03    1.51134e+05    7.94160e+05   -4.44055e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22950e+04   -4.77724e+06    9.37881e+05   -3.83936e+06   -3.81760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.01407e+02   -5.77336e+01    4.79185e-06

           Step           Time
        5555000    11110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54583e+03    2.59741e+04    1.77737e+04    1.57540e+03   -4.42361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03167e+03    1.50932e+05    7.96195e+05   -4.43708e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22794e+04   -4.78049e+06    9.37334e+05   -3.84316e+06   -3.81755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.01093e+02   -3.79275e+01    4.66870e-06

           Step           Time
        5560000    11120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24519e+03    2.61809e+04    1.75263e+04    1.60322e+03   -4.34304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17103e+03    1.50808e+05    7.94182e+05   -4.44490e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23972e+04   -4.77969e+06    9.37781e+05   -3.84191e+06   -3.81755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01802e+02   -2.66983e+01    4.67684e-06

           Step           Time
        5565000    11130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34045e+03    2.56375e+04    1.77332e+04    1.51143e+03   -4.23473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27612e+03    1.51279e+05    7.99381e+05   -4.43892e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20960e+04   -4.77619e+06    9.37204e+05   -3.83898e+06   -3.81750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.01260e+02    4.29472e+01    4.70011e-06

           Step           Time
        5570000    11140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37123e+03    2.61662e+04    1.77983e+04    1.73539e+03   -4.34824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97824e+03    1.51292e+05    7.94641e+05   -4.43687e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23679e+04   -4.77591e+06    9.40656e+05   -3.83525e+06   -3.81746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14328e+02   -2.01074e+02   -3.27169e+01    4.75613e-06

           Step           Time
        5575000    11150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33936e+03    2.59844e+04    1.78603e+04    1.73588e+03   -4.41476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25733e+03    1.51087e+05    7.98878e+05   -4.44302e+04   -5.77448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23817e+04   -4.77780e+06    9.36476e+05   -3.84132e+06   -3.81742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01631e+02    4.61897e+01    4.74133e-06

           Step           Time
        5580000    11160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28095e+03    2.59612e+04    1.76816e+04    1.66266e+03   -4.39607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24095e+03    1.51276e+05    7.97190e+05   -4.44220e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19428e+04   -4.77528e+06    9.36731e+05   -3.83855e+06   -3.81741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.01556e+02    3.82243e+01    4.71118e-06

           Step           Time
        5585000    11170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52440e+03    2.61395e+04    1.74633e+04    1.63087e+03   -4.22030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04350e+03    1.50536e+05    7.96943e+05   -4.44212e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18834e+04   -4.78108e+06    9.36515e+05   -3.84456e+06   -3.81741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.01549e+02   -3.66911e+01    4.75092e-06

           Step           Time
        5590000    11180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14915e+03    2.58800e+04    1.76965e+04    1.57646e+03   -4.30035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28480e+03    1.51367e+05    7.97881e+05   -4.43897e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19582e+04   -4.77922e+06    9.36538e+05   -3.84268e+06   -3.81738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.01264e+02    1.14171e+01    4.76203e-06

           Step           Time
        5595000    11190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24849e+03    2.57308e+04    1.75270e+04    1.60180e+03   -4.30107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20620e+03    1.51131e+05    7.95906e+05   -4.45223e+04   -5.77454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23093e+04   -4.78170e+06    9.36437e+05   -3.84527e+06   -3.81732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.02466e+02   -1.78431e+01    4.62838e-06

           Step           Time
        5600000    11200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49647e+03    2.59175e+04    1.77491e+04    1.58838e+03   -4.34601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28178e+03    1.50733e+05    7.95761e+05   -4.43958e+04   -5.76920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18817e+04   -4.77653e+06    9.36728e+05   -3.83981e+06   -3.81735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.01319e+02   -3.31473e+01    4.68767e-06

           Step           Time
        5605000    11210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28365e+03    2.59468e+04    1.76047e+04    1.62714e+03   -4.26290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12496e+03    1.50608e+05    7.96266e+05   -4.44220e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22416e+04   -4.77867e+06    9.36366e+05   -3.84230e+06   -3.81732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01556e+02   -4.34094e+01    4.84823e-06

           Step           Time
        5610000    11220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31277e+03    2.56574e+04    1.78550e+04    1.53518e+03   -4.30372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26534e+03    1.50976e+05    7.96783e+05   -4.43423e+04   -5.77362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20103e+04   -4.77987e+06    9.37075e+05   -3.84280e+06   -3.81728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.00835e+02   -8.80362e+00    4.82226e-06

           Step           Time
        5615000    11230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70214e+03    2.61244e+04    1.76018e+04    1.58590e+03   -4.32412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14901e+03    1.50642e+05    7.97886e+05   -4.44534e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20457e+04   -4.77702e+06    9.36120e+05   -3.84090e+06   -3.81718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01841e+02    1.94547e+01    4.77523e-06

           Step           Time
        5620000    11240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61072e+03    2.60946e+04    1.76834e+04    1.64758e+03   -4.31454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16975e+03    1.50706e+05    7.93932e+05   -4.44342e+04   -5.76366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24157e+04   -4.77215e+06    9.36662e+05   -3.83548e+06   -3.81723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.01667e+02   -8.36159e+00    4.75117e-06

           Step           Time
        5625000    11250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04224e+03    2.60353e+04    1.73850e+04    1.48123e+03   -4.23848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27711e+03    1.51583e+05    7.95683e+05   -4.43666e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23763e+04   -4.77721e+06    9.35370e+05   -3.84184e+06   -3.81721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.01055e+02   -9.43542e-01    4.88288e-06

           Step           Time
        5630000    11260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50154e+03    2.69456e+04    1.76292e+04    1.55084e+03   -4.25998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10440e+03    1.50296e+05    7.97536e+05   -4.44091e+04   -5.76872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21820e+04   -4.77364e+06    9.37101e+05   -3.83654e+06   -3.81718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.01439e+02    4.44982e+01    4.92430e-06

           Step           Time
        5635000    11270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58128e+03    2.64516e+04    1.75608e+04    1.53541e+03   -4.18071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13280e+03    1.50458e+05    7.97076e+05   -4.44052e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22682e+04   -4.77578e+06    9.35908e+05   -3.83987e+06   -3.81713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.01405e+02    3.52585e-01    4.75142e-06

           Step           Time
        5640000    11280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67278e+03    2.59973e+04    1.76728e+04    1.69934e+03   -4.32290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19305e+03    1.50681e+05    7.94769e+05   -4.44299e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19623e+04   -4.77711e+06    9.39190e+05   -3.83792e+06   -3.81718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13839e+02   -2.01628e+02   -3.43879e+01    4.65803e-06

           Step           Time
        5645000    11290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20230e+03    2.63447e+04    1.75934e+04    1.61530e+03   -4.28795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29185e+03    1.50401e+05    7.93554e+05   -4.43417e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20932e+04   -4.77602e+06    9.35568e+05   -3.84045e+06   -3.81715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.00829e+02   -5.83805e+01    4.85112e-06

           Step           Time
        5650000    11300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50102e+03    2.60994e+04    1.77179e+04    1.60585e+03   -4.35689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12483e+03    1.50810e+05    8.01039e+05   -4.43944e+04   -5.77574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22709e+04   -4.77732e+06    9.39256e+05   -3.83807e+06   -3.81714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.01306e+02    8.24630e+01    4.93131e-06

           Step           Time
        5655000    11310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55849e+03    2.59300e+04    1.77568e+04    1.64752e+03   -4.19468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12534e+03    1.51263e+05    7.93721e+05   -4.44393e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23988e+04   -4.77502e+06    9.35724e+05   -3.83930e+06   -3.81704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01714e+02   -3.64118e+01    4.69708e-06

           Step           Time
        5660000    11320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27532e+03    2.60419e+04    1.74914e+04    1.68887e+03   -4.35997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25972e+03    1.51039e+05    7.94784e+05   -4.43508e+04   -5.76814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22833e+04   -4.77599e+06    9.35814e+05   -3.84017e+06   -3.81696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.00912e+02   -2.67628e+00    4.77458e-06

           Step           Time
        5665000    11330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77116e+03    2.63389e+04    1.77153e+04    1.61094e+03   -4.43008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05520e+03    1.50434e+05    7.96298e+05   -4.44008e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24900e+04   -4.77620e+06    9.35879e+05   -3.84032e+06   -3.81700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.01365e+02   -2.39830e+01    4.84379e-06

           Step           Time
        5670000    11340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26327e+03    2.58175e+04    1.75709e+04    1.52702e+03   -4.24361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13069e+03    1.50696e+05    7.97295e+05   -4.43995e+04   -5.77179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21128e+04   -4.77802e+06    9.30506e+05   -3.84751e+06   -3.81700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10937e+02   -2.01352e+02   -1.29198e+01    4.69077e-06

           Step           Time
        5675000    11350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58928e+03    2.61059e+04    1.75756e+04    1.54274e+03   -4.45541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09344e+03    1.51499e+05    8.00090e+05   -4.43995e+04   -5.77408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24268e+04   -4.77601e+06    9.38634e+05   -3.83738e+06   -3.81691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.01353e+02    7.91986e+01    4.78171e-06

           Step           Time
        5680000    11360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52911e+03    2.65573e+04    1.77762e+04    1.62769e+03   -4.27813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18410e+03    1.51016e+05    8.01399e+05   -4.44176e+04   -5.77633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21824e+04   -4.77675e+06    9.37919e+05   -3.83883e+06   -3.81693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.01517e+02    9.50011e+01    4.80800e-06

           Step           Time
        5685000    11370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67559e+03    2.58946e+04    1.76935e+04    1.71024e+03   -4.21798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14553e+03    1.50113e+05    8.00251e+05   -4.43439e+04   -5.77268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21766e+04   -4.77558e+06    9.38303e+05   -3.83728e+06   -3.81692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.00850e+02    2.59770e+00    4.73437e-06

           Step           Time
        5690000    11380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54743e+03    2.60536e+04    1.78266e+04    1.64125e+03   -4.35416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24615e+03    1.50485e+05    7.96616e+05   -4.44510e+04   -5.77317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22190e+04   -4.77934e+06    9.35117e+05   -3.84423e+06   -3.81694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.01819e+02   -3.72499e+00    4.71955e-06

           Step           Time
        5695000    11390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79316e+03    2.59029e+04    1.77532e+04    1.69140e+03   -4.32165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12069e+03    1.51047e+05    7.94805e+05   -4.43661e+04   -5.76579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23236e+04   -4.77304e+06    9.39516e+05   -3.83352e+06   -3.81689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13947e+02   -2.01050e+02   -7.22835e+00    4.78484e-06

           Step           Time
        5700000    11400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23167e+03    2.59748e+04    1.75387e+04    1.58696e+03   -4.30213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17741e+03    1.50985e+05    7.96192e+05   -4.43995e+04   -5.76903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24577e+04   -4.77558e+06    9.37659e+05   -3.83793e+06   -3.81688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.01352e+02    1.86970e+01    4.92964e-06

           Step           Time
        5705000    11410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43449e+03    2.56730e+04    1.75949e+04    1.61665e+03   -4.36952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19060e+03    1.50940e+05    7.95281e+05   -4.43815e+04   -5.77091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22567e+04   -4.77867e+06    9.34575e+05   -3.84410e+06   -3.81690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.01190e+02   -2.87231e+01    4.71107e-06

           Step           Time
        5710000    11420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44981e+03    2.62823e+04    1.78623e+04    1.52263e+03   -4.32345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13491e+03    1.51012e+05    7.99235e+05   -4.44102e+04   -5.77433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22669e+04   -4.77730e+06    9.36277e+05   -3.84102e+06   -3.81684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01450e+02    5.30153e+01    4.67231e-06

           Step           Time
        5715000    11430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52568e+03    2.61496e+04    1.77742e+04    1.68580e+03   -4.37818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01641e+03    1.50549e+05    7.97445e+05   -4.44447e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21636e+04   -4.77841e+06    9.36275e+05   -3.84214e+06   -3.81686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.01762e+02    3.74313e+00    4.69717e-06

           Step           Time
        5720000    11440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44531e+03    2.63107e+04    1.76260e+04    1.69470e+03   -4.34784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15298e+03    1.50755e+05    7.95336e+05   -4.44350e+04   -5.76787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22753e+04   -4.77506e+06    9.36964e+05   -3.83809e+06   -3.81681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.01674e+02    9.13213e+00    4.58254e-06

           Step           Time
        5725000    11450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39439e+03    2.58732e+04    1.76527e+04    1.68534e+03   -4.21631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17261e+03    1.50818e+05    7.97210e+05   -4.44746e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23702e+04   -4.77491e+06    9.37133e+05   -3.83778e+06   -3.81683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.02034e+02    7.06169e+01    4.74197e-06

Writing checkpoint, step 5726700 at Sun Mar 24 10:36:56 2024


           Step           Time
        5730000    11460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63075e+03    2.55658e+04    1.76742e+04    1.61705e+03   -4.40428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20239e+03    1.50459e+05    7.97720e+05   -4.43496e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21709e+04   -4.77890e+06    9.36367e+05   -3.84253e+06   -3.81684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.00901e+02   -4.04341e+01    4.84416e-06

           Step           Time
        5735000    11470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54829e+03    2.55600e+04    1.76063e+04    1.60145e+03   -4.33597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23913e+03    1.50503e+05    7.93446e+05   -4.44108e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21265e+04   -4.77899e+06    9.34570e+05   -3.84442e+06   -3.81677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12294e+02   -2.01455e+02   -7.20513e+01    4.71543e-06

           Step           Time
        5740000    11480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68257e+03    2.56028e+04    1.76442e+04    1.54650e+03   -4.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13370e+03    1.50545e+05    7.98753e+05   -4.44014e+04   -5.77535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22416e+04   -4.77988e+06    9.37357e+05   -3.84252e+06   -3.81674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.01370e+02    1.60418e+01    4.72147e-06

           Step           Time
        5745000    11490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23836e+03    2.64421e+04    1.74477e+04    1.51768e+03   -4.29112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19940e+03    1.50696e+05    7.94903e+05   -4.43448e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22750e+04   -4.77489e+06    9.34624e+05   -3.84026e+06   -3.81669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.00858e+02   -2.41026e+01    4.93970e-06

           Step           Time
        5750000    11500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58857e+03    2.56209e+04    1.75756e+04    1.55103e+03   -4.35440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10730e+03    1.50575e+05    7.97914e+05   -4.43732e+04   -5.77385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22936e+04   -4.77935e+06    9.34151e+05   -3.84520e+06   -3.81669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.01114e+02   -1.87743e+01    4.84329e-06

           Step           Time
        5755000    11510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38415e+03    2.64054e+04    1.75842e+04    1.68869e+03   -4.39304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15700e+03    1.50892e+05    7.98971e+05   -4.43819e+04   -5.76962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24827e+04   -4.77283e+06    9.36096e+05   -3.83673e+06   -3.81664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.01193e+02    4.17932e+01    4.72058e-06

           Step           Time
        5760000    11520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13224e+03    2.57583e+04    1.75644e+04    1.63188e+03   -4.25452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15723e+03    1.51108e+05    7.94833e+05   -4.44132e+04   -5.77225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23074e+04   -4.78043e+06    9.37710e+05   -3.84272e+06   -3.81670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.01477e+02   -1.27446e+01    4.73885e-06

           Step           Time
        5765000    11530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63678e+03    2.61675e+04    1.77057e+04    1.69310e+03   -4.37548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21862e+03    1.50796e+05    7.98130e+05   -4.44225e+04   -5.76731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22835e+04   -4.77148e+06    9.38994e+05   -3.83249e+06   -3.81667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.01561e+02    5.15245e+01    4.73137e-06

           Step           Time
        5770000    11540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50837e+03    2.61065e+04    1.76298e+04    1.58578e+03   -4.31794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15820e+03    1.51012e+05    7.97389e+05   -4.44209e+04   -5.76848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21246e+04   -4.77370e+06    9.38067e+05   -3.83563e+06   -3.81672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.01546e+02    6.36587e+01    4.74214e-06

           Step           Time
        5775000    11550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70573e+03    2.56079e+04    1.78392e+04    1.64884e+03   -4.37686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23573e+03    1.50967e+05    7.93666e+05   -4.44011e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21866e+04   -4.77487e+06    9.38612e+05   -3.83626e+06   -3.81669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.01367e+02   -5.29668e+01    4.66690e-06

           Step           Time
        5780000    11560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45026e+03    2.61403e+04    1.76849e+04    1.66633e+03   -4.21167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13080e+03    1.50969e+05    7.98165e+05   -4.44295e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18052e+04   -4.77656e+06    9.35197e+05   -3.84136e+06   -3.81661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.01624e+02    9.56096e+00    4.79937e-06

           Step           Time
        5785000    11570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42134e+03    2.65402e+04    1.75402e+04    1.71019e+03   -4.24588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00817e+03    1.51158e+05    7.94653e+05   -4.43403e+04   -5.76106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22717e+04   -4.76835e+06    9.37230e+05   -3.83112e+06   -3.81659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.00817e+02   -9.68947e+00    4.76999e-06

           Step           Time
        5790000    11580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14643e+03    2.61269e+04    1.76590e+04    1.69679e+03   -4.35684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15294e+03    1.51440e+05    7.98042e+05   -4.44226e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23009e+04   -4.77577e+06    9.36070e+05   -3.83970e+06   -3.81654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.01562e+02    4.68024e+01    4.64334e-06

           Step           Time
        5795000    11590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50408e+03    2.63145e+04    1.77410e+04    1.69482e+03   -4.23582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96149e+03    1.50345e+05    7.95684e+05   -4.43775e+04   -5.76710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23890e+04   -4.77408e+06    9.37521e+05   -3.83656e+06   -3.81654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.01153e+02   -5.58397e+01    4.81089e-06

           Step           Time
        5800000    11600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43648e+03    2.58032e+04    1.77467e+04    1.53203e+03   -4.33035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92048e+03    1.51152e+05    7.97973e+05   -4.43879e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20828e+04   -4.77797e+06    9.38193e+05   -3.83978e+06   -3.81655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.01248e+02   -1.21776e+01    4.73658e-06

           Step           Time
        5805000    11610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63237e+03    2.62596e+04    1.75797e+04    1.62159e+03   -4.21861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24893e+03    1.50272e+05    7.96428e+05   -4.43973e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21328e+04   -4.77535e+06    9.35631e+05   -3.83972e+06   -3.81651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.01333e+02   -1.16673e+01    4.73254e-06

           Step           Time
        5810000    11620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34398e+03    2.56989e+04    1.76858e+04    1.60601e+03   -4.34308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17387e+03    1.50658e+05    8.00152e+05   -4.43658e+04   -5.77456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21298e+04   -4.77782e+06    9.38163e+05   -3.83965e+06   -3.81655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.01048e+02    2.13901e+01    4.82897e-06

           Step           Time
        5815000    11630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23633e+03    2.61215e+04    1.76512e+04    1.58994e+03   -4.37167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13128e+03    1.50326e+05    7.97268e+05   -4.44348e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22412e+04   -4.77741e+06    9.39446e+05   -3.83796e+06   -3.81653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13924e+02   -2.01673e+02    7.10825e+00    4.83190e-06

           Step           Time
        5820000    11640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70861e+03    2.58682e+04    1.73802e+04    1.50786e+03   -4.31440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04911e+03    1.50303e+05    7.94248e+05   -4.43104e+04   -5.76977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23199e+04   -4.77900e+06    9.37172e+05   -3.84183e+06   -3.81652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.00547e+02   -1.06063e+02    4.89422e-06

           Step           Time
        5825000    11650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49751e+03    2.57792e+04    1.77926e+04    1.70210e+03   -4.31350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09531e+03    1.50850e+05    7.94291e+05   -4.43332e+04   -5.76322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24863e+04   -4.77137e+06    9.36771e+05   -3.83460e+06   -3.81644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.00753e+02   -5.81544e+01    4.59678e-06

           Step           Time
        5830000    11660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57573e+03    2.64130e+04    1.78576e+04    1.59157e+03   -4.31298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06766e+03    1.50472e+05    7.99310e+05   -4.44460e+04   -5.77475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23050e+04   -4.77792e+06    9.39110e+05   -3.83881e+06   -3.81641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.01774e+02    4.81714e+01    4.69868e-06

           Step           Time
        5835000    11670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28946e+03    2.61186e+04    1.75452e+04    1.58572e+03   -4.30923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12490e+03    1.50853e+05    7.94923e+05   -4.43981e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18738e+04   -4.77682e+06    9.34045e+05   -3.84277e+06   -3.81646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12119e+02   -2.01340e+02   -2.96560e+01    4.68973e-06

           Step           Time
        5840000    11680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47893e+03    2.63325e+04    1.77683e+04    1.57928e+03   -4.20733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13243e+03    1.50222e+05    7.94321e+05   -4.42869e+04   -5.76888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25087e+04   -4.77703e+06    9.38280e+05   -3.83875e+06   -3.81644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.00334e+02   -1.03288e+02    4.67484e-06

           Step           Time
        5845000    11690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69413e+03    2.64641e+04    1.76418e+04    1.57888e+03   -4.29283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10995e+03    1.50368e+05    7.98327e+05   -4.44386e+04   -5.76938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24929e+04   -4.77343e+06    9.35465e+05   -3.83797e+06   -3.81630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.01707e+02    2.79051e+01    4.68708e-06

           Step           Time
        5850000    11700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57432e+03    2.60485e+04    1.77164e+04    1.54618e+03   -4.27944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16695e+03    1.50452e+05    7.97030e+05   -4.44052e+04   -5.76764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21192e+04   -4.77367e+06    9.34139e+05   -3.83953e+06   -3.81634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.01404e+02    3.84958e+01    4.70667e-06

           Step           Time
        5855000    11710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54875e+03    2.64391e+04    1.77132e+04    1.64245e+03   -4.23133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17055e+03    1.50678e+05    7.89919e+05   -4.43718e+04   -5.75929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23159e+04   -4.77147e+06    9.39755e+05   -3.83171e+06   -3.81632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.01102e+02   -8.42158e+01    4.77230e-06

           Step           Time
        5860000    11720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47246e+03    2.62563e+04    1.74778e+04    1.66015e+03   -4.23841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96952e+03    1.50888e+05    7.96710e+05   -4.44287e+04   -5.76856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23833e+04   -4.77441e+06    9.35328e+05   -3.83908e+06   -3.81632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.01617e+02    2.17711e+01    4.61112e-06

           Step           Time
        5865000    11730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21191e+03    2.55496e+04    1.76491e+04    1.60327e+03   -4.16629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27747e+03    1.50950e+05    7.93952e+05   -4.43979e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23127e+04   -4.77774e+06    9.35068e+05   -3.84267e+06   -3.81633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01339e+02   -4.04538e+01    4.63899e-06

           Step           Time
        5870000    11740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36652e+03    2.60977e+04    1.75747e+04    1.55608e+03   -4.19337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35046e+03    1.51154e+05    7.97694e+05   -4.43962e+04   -5.77175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23100e+04   -4.77624e+06    9.39526e+05   -3.83671e+06   -3.81631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.01323e+02    3.88854e+01    4.75584e-06

           Step           Time
        5875000    11750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33239e+03    2.62803e+04    1.73137e+04    1.54338e+03   -4.31001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23576e+03    1.50358e+05    7.97975e+05   -4.44070e+04   -5.77154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21988e+04   -4.77702e+06    9.34890e+05   -3.84213e+06   -3.81622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.01421e+02    3.70920e+01    4.81867e-06

           Step           Time
        5880000    11760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92675e+03    2.60880e+04    1.74879e+04    1.68086e+03   -4.40961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09784e+03    1.49895e+05    7.96942e+05   -4.44625e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24596e+04   -4.77405e+06    9.37152e+05   -3.83690e+06   -3.81626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01924e+02    3.93880e+00    4.74164e-06

           Step           Time
        5885000    11770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68568e+03    2.65112e+04    1.75273e+04    1.50287e+03   -4.36034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21343e+03    1.50562e+05    7.98411e+05   -4.44147e+04   -5.77266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22047e+04   -4.77682e+06    9.39697e+05   -3.83712e+06   -3.81620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.01490e+02    3.32086e+01    4.74722e-06

           Step           Time
        5890000    11780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86256e+03    2.62086e+04    1.75283e+04    1.53210e+03   -4.40098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18839e+03    1.49487e+05    7.95926e+05   -4.43595e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24098e+04   -4.77597e+06    9.37053e+05   -3.83892e+06   -3.81619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.00991e+02   -2.15189e+01    4.60015e-06

           Step           Time
        5895000    11790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43854e+03    2.56393e+04    1.76819e+04    1.53557e+03   -4.53402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07337e+03    1.50167e+05    7.96884e+05   -4.43811e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22116e+04   -4.77904e+06    9.34692e+05   -3.84435e+06   -3.81622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.01186e+02   -3.91631e+01    4.73471e-06

           Step           Time
        5900000    11800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45183e+03    2.57470e+04    1.77505e+04    1.53966e+03   -4.32223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11697e+03    1.50413e+05    7.99565e+05   -4.44477e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22531e+04   -4.77774e+06    9.35603e+05   -3.84213e+06   -3.81614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.01790e+02    4.99596e+01    4.75428e-06

           Step           Time
        5905000    11810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54053e+03    2.56982e+04    1.77776e+04    1.60216e+03   -4.28406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11079e+03    1.50136e+05    7.95649e+05   -4.44750e+04   -5.77510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22736e+04   -4.78308e+06    9.35069e+05   -3.84801e+06   -3.81613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.02037e+02   -4.31314e+01    4.63945e-06

           Step           Time
        5910000    11820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51504e+03    2.61822e+04    1.77620e+04    1.68645e+03   -4.41993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19184e+03    1.50663e+05    7.96543e+05   -4.43995e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21349e+04   -4.77353e+06    9.37409e+05   -3.83612e+06   -3.81614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.01353e+02    3.47798e+01    4.67291e-06

Writing checkpoint, step 5910400 at Sun Mar 24 10:51:56 2024


           Step           Time
        5915000    11830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57347e+03    2.63325e+04    1.75302e+04    1.54834e+03   -4.48003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12591e+03    1.50576e+05    7.97585e+05   -4.44473e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26662e+04   -4.77443e+06    9.38841e+05   -3.83559e+06   -3.81610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.01786e+02    4.32549e+01    4.81836e-06

           Step           Time
        5920000    11840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51171e+03    2.65462e+04    1.76985e+04    1.63777e+03   -4.38759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97895e+03    1.49885e+05    7.97287e+05   -4.43744e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24183e+04   -4.77546e+06    9.34754e+05   -3.84070e+06   -3.81608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.01126e+02   -8.75708e+00    4.68193e-06

           Step           Time
        5925000    11850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53119e+03    2.60837e+04    1.76392e+04    1.60500e+03   -4.35021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20526e+03    1.50809e+05    7.99451e+05   -4.44136e+04   -5.77405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21800e+04   -4.77730e+06    9.37870e+05   -3.83943e+06   -3.81608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.01481e+02    3.66256e+01    4.76231e-06

           Step           Time
        5930000    11860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45755e+03    2.60748e+04    1.76166e+04    1.57981e+03   -4.33885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11428e+03    1.50440e+05    7.96862e+05   -4.44210e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21373e+04   -4.77706e+06    9.35313e+05   -3.84175e+06   -3.81605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.01547e+02   -4.09988e+00    4.77326e-06

           Step           Time
        5935000    11870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59902e+03    2.58418e+04    1.75685e+04    1.61877e+03   -4.34803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13131e+03    1.50321e+05    7.95802e+05   -4.44173e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24062e+04   -4.77726e+06    9.37929e+05   -3.83933e+06   -3.81606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.01514e+02   -2.44323e+01    4.76693e-06

           Step           Time
        5940000    11880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48301e+03    2.59375e+04    1.76457e+04    1.59071e+03   -4.31801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16542e+03    1.50315e+05    7.93883e+05   -4.43889e+04   -5.76937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21093e+04   -4.77895e+06    9.36680e+05   -3.84227e+06   -3.81598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01257e+02   -6.07032e+01    4.87319e-06

           Step           Time
        5945000    11890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15808e+03    2.61156e+04    1.75414e+04    1.64837e+03   -4.35945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12542e+03    1.50447e+05    7.97124e+05   -4.43772e+04   -5.77328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23840e+04   -4.77947e+06    9.32776e+05   -3.84669e+06   -3.81601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11695e+02   -2.01150e+02   -1.94989e+01    4.92569e-06

           Step           Time
        5950000    11900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62150e+03    2.63340e+04    1.76245e+04    1.63319e+03   -4.36320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10399e+03    1.50863e+05    7.98144e+05   -4.44484e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24163e+04   -4.77525e+06    9.35814e+05   -3.83943e+06   -3.81595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.01796e+02    4.05598e+01    4.84051e-06

           Step           Time
        5955000    11910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44772e+03    2.58352e+04    1.75146e+04    1.54157e+03   -4.39019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28137e+03    1.51478e+05    7.98067e+05   -4.44133e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22044e+04   -4.77645e+06    9.35732e+05   -3.84072e+06   -3.81592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.01478e+02    4.04630e+01    4.83524e-06

           Step           Time
        5960000    11920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58573e+03    2.59818e+04    1.77705e+04    1.65487e+03   -4.31097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13675e+03    1.51251e+05    7.92577e+05   -4.43877e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21368e+04   -4.77708e+06    9.38003e+05   -3.83908e+06   -3.81593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.01246e+02   -7.67033e+01    4.83611e-06

           Step           Time
        5965000    11930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50420e+03    2.61448e+04    1.78687e+04    1.64779e+03   -4.39689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13680e+03    1.50362e+05    7.96505e+05   -4.44123e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19782e+04   -4.77678e+06    9.36923e+05   -3.83985e+06   -3.81592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.01469e+02    1.27506e+01    4.72013e-06

           Step           Time
        5970000    11940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60634e+03    2.61304e+04    1.76096e+04    1.66224e+03   -4.31393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08823e+03    1.50475e+05    7.95854e+05   -4.44140e+04   -5.76983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23226e+04   -4.77681e+06    9.35310e+05   -3.84150e+06   -3.81591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.01484e+02   -2.34382e+01    4.87189e-06

           Step           Time
        5975000    11950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39295e+03    2.60914e+04    1.76202e+04    1.66271e+03   -4.38924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09767e+03    1.50631e+05    7.95380e+05   -4.43840e+04   -5.76834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22919e+04   -4.77594e+06    9.37106e+05   -3.83883e+06   -3.81593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.01212e+02   -3.53338e+01    4.77217e-06

           Step           Time
        5980000    11960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69959e+03    2.60263e+04    1.76571e+04    1.73095e+03   -4.32353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23300e+03    1.50619e+05    7.95041e+05   -4.43917e+04   -5.76564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20211e+04   -4.77333e+06    9.36319e+05   -3.83701e+06   -3.81589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01282e+02    7.00113e+00    4.77604e-06

           Step           Time
        5985000    11970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29892e+03    2.59420e+04    1.76719e+04    1.72664e+03   -4.27628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15278e+03    1.51637e+05    7.99768e+05   -4.43860e+04   -5.77192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22178e+04   -4.77417e+06    9.35594e+05   -3.83858e+06   -3.81584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.01231e+02    4.82874e+01    4.86365e-06

           Step           Time
        5990000    11980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49532e+03    2.60465e+04    1.76831e+04    1.75797e+03   -4.30091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24958e+03    1.50334e+05    7.95868e+05   -4.44739e+04   -5.77293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22786e+04   -4.78000e+06    9.35174e+05   -3.84482e+06   -3.81578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.02028e+02    1.42639e+01    4.79186e-06

           Step           Time
        5995000    11990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63285e+03    2.63183e+04    1.76469e+04    1.64221e+03   -4.33693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07175e+03    1.50109e+05    7.96757e+05   -4.43855e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21965e+04   -4.77559e+06    9.37715e+05   -3.83788e+06   -3.81584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.01226e+02    3.87221e+00    4.87553e-06

           Step           Time
        6000000    12000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65937e+03    2.60474e+04    1.77138e+04    1.52643e+03   -4.32182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07881e+03    1.50432e+05    7.97678e+05   -4.43837e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21058e+04   -4.77735e+06    9.37713e+05   -3.83964e+06   -3.81583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.01209e+02    9.66965e-01    4.82025e-06

           Step           Time
        6005000    12010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65596e+03    2.57385e+04    1.77007e+04    1.64717e+03   -4.42070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18708e+03    1.51339e+05    8.01609e+05   -4.44546e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22730e+04   -4.77532e+06    9.36282e+05   -3.83904e+06   -3.81574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.01852e+02    8.44369e+01    4.87726e-06

           Step           Time
        6010000    12020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24133e+03    2.60979e+04    1.75525e+04    1.51510e+03   -4.20502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16414e+03    1.50149e+05    7.96330e+05   -4.44351e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22336e+04   -4.77714e+06    9.35137e+05   -3.84200e+06   -3.81574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.01675e+02    9.85912e+00    4.83665e-06

           Step           Time
        6015000    12030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39086e+03    2.56596e+04    1.76875e+04    1.63703e+03   -4.43605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08530e+03    1.50882e+05    7.97885e+05   -4.44027e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23251e+04   -4.77807e+06    9.34905e+05   -3.84316e+06   -3.81574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.01382e+02    1.55538e+01    4.92993e-06

           Step           Time
        6020000    12040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53067e+03    2.63459e+04    1.77287e+04    1.58142e+03   -4.36690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12679e+03    1.50563e+05    7.97357e+05   -4.44209e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21846e+04   -4.77689e+06    9.35640e+05   -3.84125e+06   -3.81569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.01547e+02    6.44026e+00    4.85957e-06

           Step           Time
        6025000    12050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47313e+03    2.64448e+04    1.77515e+04    1.60149e+03   -4.33038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06725e+03    1.50449e+05    7.91992e+05   -4.43726e+04   -5.76213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22443e+04   -4.77281e+06    9.35565e+05   -3.83724e+06   -3.81570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.01109e+02   -6.31316e+01    4.76611e-06

           Step           Time
        6030000    12060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68975e+03    2.61338e+04    1.75403e+04    1.64694e+03   -4.36100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92334e+03    1.50790e+05    7.97453e+05   -4.43780e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23026e+04   -4.77589e+06    9.38706e+05   -3.83719e+06   -3.81567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.01158e+02    7.28485e-01    4.86215e-06

           Step           Time
        6035000    12070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55505e+03    2.61155e+04    1.77362e+04    1.59129e+03   -4.39999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12159e+03    1.50618e+05    7.96994e+05   -4.43979e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20272e+04   -4.77326e+06    9.37122e+05   -3.83614e+06   -3.81563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.01338e+02    3.78422e+01    4.87033e-06

           Step           Time
        6040000    12080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39639e+03    2.58061e+04    1.76654e+04    1.57211e+03   -4.28065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09348e+03    1.51082e+05    8.02924e+05   -4.43782e+04   -5.77787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25885e+04   -4.77740e+06    9.34207e+05   -3.84319e+06   -3.81558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.01160e+02    6.76244e+01    4.70703e-06

           Step           Time
        6045000    12090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27421e+03    2.61498e+04    1.77209e+04    1.53649e+03   -4.36098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21903e+03    1.50494e+05    7.98090e+05   -4.43982e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21191e+04   -4.77696e+06    9.39048e+05   -3.83791e+06   -3.81565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.01341e+02    3.90367e+00    4.84132e-06

           Step           Time
        6050000    12100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64016e+03    2.64108e+04    1.75489e+04    1.59374e+03   -4.41295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10966e+03    1.50175e+05    7.94872e+05   -4.44456e+04   -5.76789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20184e+04   -4.77638e+06    9.36425e+05   -3.83995e+06   -3.81568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.01770e+02   -1.29251e+01    4.90335e-06

           Step           Time
        6055000    12110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12033e+03    2.64351e+04    1.76268e+04    1.59714e+03   -4.38340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06404e+03    1.50800e+05    7.90554e+05   -4.44241e+04   -5.76335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20554e+04   -4.77591e+06    9.37938e+05   -3.83797e+06   -3.81561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.01575e+02   -5.37778e+01    4.77027e-06

           Step           Time
        6060000    12120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41415e+03    2.63625e+04    1.78277e+04    1.60918e+03   -4.32545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95706e+03    1.50482e+05    7.93346e+05   -4.43880e+04   -5.76498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21580e+04   -4.77454e+06    9.37610e+05   -3.83693e+06   -3.81556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.01249e+02   -4.23661e+01    4.70337e-06

           Step           Time
        6065000    12130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52423e+03    2.65287e+04    1.74133e+04    1.56179e+03   -4.30516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09455e+03    1.49814e+05    7.95534e+05   -4.43975e+04   -5.76548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24206e+04   -4.77329e+06    9.37263e+05   -3.83602e+06   -3.81555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.01334e+02   -2.48551e+01    4.86445e-06

           Step           Time
        6070000    12140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32403e+03    2.58461e+04    1.76599e+04    1.70351e+03   -4.27975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05941e+03    1.49996e+05    7.98311e+05   -4.44469e+04   -5.77289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20074e+04   -4.77871e+06    9.37427e+05   -3.84128e+06   -3.81559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.01782e+02    2.01635e+01    4.72257e-06

           Step           Time
        6075000    12150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39732e+03    2.56655e+04    1.76192e+04    1.69183e+03   -4.33782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23642e+03    1.50438e+05    7.97587e+05   -4.43804e+04   -5.77369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24299e+04   -4.77934e+06    9.33491e+05   -3.84585e+06   -3.81552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.01180e+02    2.40463e+01    4.67882e-06

           Step           Time
        6080000    12160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29547e+03    2.59795e+04    1.79076e+04    1.69443e+03   -4.40326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12495e+03    1.50271e+05    7.93704e+05   -4.44314e+04   -5.76518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23701e+04   -4.77466e+06    9.37644e+05   -3.83702e+06   -3.81554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.01642e+02   -1.80753e+00    4.84865e-06

           Step           Time
        6085000    12170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53861e+03    2.62460e+04    1.78161e+04    1.53135e+03   -4.39037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11370e+03    1.50440e+05    7.90410e+05   -4.44125e+04   -5.76471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19612e+04   -4.77746e+06    9.37276e+05   -3.84018e+06   -3.81553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.01471e+02   -6.97746e+01    4.78029e-06

           Step           Time
        6090000    12180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43380e+03    2.62376e+04    1.77408e+04    1.59815e+03   -4.16148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37141e+03    1.50821e+05    7.95366e+05   -4.43691e+04   -5.76717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21144e+04   -4.77401e+06    9.39316e+05   -3.83470e+06   -3.81544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.01078e+02    1.02565e+01    4.56326e-06

Writing checkpoint, step 6092600 at Sun Mar 24 11:06:56 2024


           Step           Time
        6095000    12190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61905e+03    2.61267e+04    1.77826e+04    1.60114e+03   -4.29242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03546e+03    1.50516e+05    7.98836e+05   -4.44191e+04   -5.77340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22446e+04   -4.77735e+06    9.34303e+05   -3.84305e+06   -3.81543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12205e+02   -2.01530e+02    2.98219e+01    4.69041e-06

           Step           Time
        6100000    12200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45316e+03    2.59962e+04    1.75670e+04    1.59983e+03   -4.26206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.39938e+03    1.50540e+05    7.96485e+05   -4.43445e+04   -5.77223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20781e+04   -4.77872e+06    9.37260e+05   -3.84146e+06   -3.81545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.00855e+02   -3.02453e+01    4.79141e-06

           Step           Time
        6105000    12210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39034e+03    2.60612e+04    1.78461e+04    1.61629e+03   -4.22696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24660e+03    1.49901e+05    7.96723e+05   -4.43491e+04   -5.77098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20594e+04   -4.77772e+06    9.38798e+05   -3.83892e+06   -3.81545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.00897e+02   -3.27268e+01    4.71372e-06

           Step           Time
        6110000    12220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51880e+03    2.62707e+04    1.76788e+04    1.48704e+03   -4.49724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18118e+03    1.50400e+05    7.93881e+05   -4.43115e+04   -5.76890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20492e+04   -4.77824e+06    9.36026e+05   -3.84221e+06   -3.81541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.00556e+02   -7.05116e+01    4.78432e-06

           Step           Time
        6115000    12230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38059e+03    2.57726e+04    1.76416e+04    1.62726e+03   -4.47708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30087e+03    1.50454e+05    7.97848e+05   -4.43935e+04   -5.77329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20461e+04   -4.77909e+06    9.34197e+05   -3.84490e+06   -3.81542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.01299e+02    3.32514e+01    4.75401e-06

           Step           Time
        6120000    12240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34998e+03    2.60684e+04    1.79731e+04    1.59670e+03   -4.31478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08853e+03    1.50062e+05    7.98201e+05   -4.44539e+04   -5.77188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22424e+04   -4.77707e+06    9.37683e+05   -3.83939e+06   -3.81540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.01846e+02    2.93644e+01    4.90707e-06

           Step           Time
        6125000    12250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34217e+03    2.58098e+04    1.73996e+04    1.62107e+03   -4.19347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01950e+03    1.49890e+05    7.99352e+05   -4.44782e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23256e+04   -4.78073e+06    9.34392e+05   -3.84634e+06   -3.81538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.02067e+02    1.35650e+01    4.72146e-06

           Step           Time
        6130000    12260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79958e+03    2.57045e+04    1.75764e+04    1.68897e+03   -4.24087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15940e+03    1.50375e+05    7.97471e+05   -4.44822e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23867e+04   -4.77837e+06    9.39061e+05   -3.83931e+06   -3.81533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.02102e+02    1.39610e+01    4.89729e-06

           Step           Time
        6135000    12270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05165e+03    2.55141e+04    1.76767e+04    1.61475e+03   -4.34117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07151e+03    1.50705e+05    7.98232e+05   -4.43786e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24039e+04   -4.77742e+06    9.38162e+05   -3.83926e+06   -3.81536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.01163e+02    3.23387e+01    4.76755e-06

           Step           Time
        6140000    12280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44585e+03    2.61858e+04    1.77401e+04    1.50378e+03   -4.41737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02838e+03    1.50092e+05    7.98962e+05   -4.44479e+04   -5.77385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19251e+04   -4.77883e+06    9.35247e+05   -3.84358e+06   -3.81532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.01792e+02    5.56076e+01    4.78799e-06

           Step           Time
        6145000    12290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39394e+03    2.64346e+04    1.74589e+04    1.62726e+03   -4.38293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06519e+03    1.49370e+05    7.94261e+05   -4.44017e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20781e+04   -4.77658e+06    9.35710e+05   -3.84088e+06   -3.81532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.01372e+02   -5.03913e+01    4.83730e-06

           Step           Time
        6150000    12300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30710e+03    2.62167e+04    1.77685e+04    1.64016e+03   -4.27613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22016e+03    1.50128e+05    7.99502e+05   -4.44421e+04   -5.77367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17260e+04   -4.77788e+06    9.34839e+05   -3.84304e+06   -3.81526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.01739e+02    5.11825e+01    4.89006e-06

           Step           Time
        6155000    12310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49062e+03    2.55892e+04    1.75752e+04    1.64712e+03   -4.27016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23741e+03    1.50253e+05    7.96582e+05   -4.43476e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20558e+04   -4.77634e+06    9.34812e+05   -3.84152e+06   -3.81525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.00882e+02   -5.93349e+00    4.91091e-06

           Step           Time
        6160000    12320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74077e+03    2.68215e+04    1.77928e+04    1.68478e+03   -4.44436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11443e+03    1.50254e+05    7.94594e+05   -4.44031e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77496e+06    9.42340e+05   -3.83262e+06   -3.81522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14891e+02   -2.01385e+02   -1.09453e+01    4.77243e-06

           Step           Time
        6165000    12330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26976e+03    2.63913e+04    1.77494e+04    1.63129e+03   -4.29592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10054e+03    1.49597e+05    7.95162e+05   -4.44054e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18088e+04   -4.77662e+06    9.34434e+05   -3.84219e+06   -3.81524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.01406e+02   -2.28622e-01    4.73353e-06

           Step           Time
        6170000    12340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58411e+03    2.55949e+04    1.76594e+04    1.52258e+03   -4.35007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95379e+03    1.50780e+05    7.95944e+05   -4.43940e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24734e+04   -4.77820e+06    9.37471e+05   -3.84073e+06   -3.81522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.01303e+02   -4.30855e+01    4.75527e-06

           Step           Time
        6175000    12350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47768e+03    2.66086e+04    1.76571e+04    1.56276e+03   -4.32034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09140e+03    1.49954e+05    7.95679e+05   -4.43402e+04   -5.76668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22947e+04   -4.77402e+06    9.38098e+05   -3.83592e+06   -3.81511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.00816e+02   -2.72554e+01    4.70716e-06

           Step           Time
        6180000    12360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61679e+03    2.59345e+04    1.80730e+04    1.68983e+03   -4.34342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20976e+03    1.50547e+05    7.98888e+05   -4.44303e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21863e+04   -4.77571e+06    9.36062e+05   -3.83964e+06   -3.81510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.01632e+02    4.13217e+01    4.75303e-06

           Step           Time
        6185000    12370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57720e+03    2.61829e+04    1.78139e+04    1.65429e+03   -4.30819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01096e+03    1.50378e+05    7.98686e+05   -4.43600e+04   -5.77273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24850e+04   -4.77661e+06    9.35205e+05   -3.84141e+06   -3.81510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.00995e+02   -2.42885e+01    4.73623e-06

           Step           Time
        6190000    12380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46050e+03    2.66293e+04    1.76797e+04    1.66848e+03   -4.38274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17048e+03    1.50049e+05    7.94824e+05   -4.43622e+04   -5.76328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22160e+04   -4.77133e+06    9.38464e+05   -3.83287e+06   -3.81512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.01015e+02   -1.63531e+01    4.74308e-06

           Step           Time
        6195000    12390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28486e+03    2.60814e+04    1.77982e+04    1.65001e+03   -4.38903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16209e+03    1.50052e+05    7.97215e+05   -4.44249e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19867e+04   -4.77666e+06    9.36410e+05   -3.84025e+06   -3.81513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.01583e+02    2.82223e+01    4.64981e-06

           Step           Time
        6200000    12400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27183e+03    2.63748e+04    1.74292e+04    1.55958e+03   -4.26261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28028e+03    1.50433e+05    7.92882e+05   -4.44446e+04   -5.76717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19009e+04   -4.77774e+06    9.36993e+05   -3.84075e+06   -3.81503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01762e+02   -2.65735e+01    4.67010e-06

           Step           Time
        6205000    12410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93731e+03    2.61269e+04    1.80281e+04    1.58030e+03   -4.30941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06976e+03    1.50323e+05    7.93684e+05   -4.43670e+04   -5.76497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22944e+04   -4.77361e+06    9.37385e+05   -3.83622e+06   -3.81497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.01058e+02   -6.49217e+01    4.94448e-06

           Step           Time
        6210000    12420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53861e+03    2.59375e+04    1.76902e+04    1.62808e+03   -4.46622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25668e+03    1.49685e+05    8.00152e+05   -4.44185e+04   -5.77495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20318e+04   -4.77891e+06    9.36912e+05   -3.84200e+06   -3.81496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.01525e+02    5.39667e+01    4.58523e-06

           Step           Time
        6215000    12430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44907e+03    2.64771e+04    1.78201e+04    1.51926e+03   -4.38531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26086e+03    1.49822e+05    7.96454e+05   -4.44476e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23487e+04   -4.77815e+06    9.39779e+05   -3.83837e+06   -3.81497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.01789e+02    6.94638e+00    4.75935e-06

           Step           Time
        6220000    12440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32510e+03    2.63556e+04    1.77419e+04    1.52511e+03   -4.34182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20519e+03    1.50096e+05    7.96363e+05   -4.43402e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20863e+04   -4.77895e+06    9.37186e+05   -3.84177e+06   -3.81495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.00816e+02   -2.98396e+01    4.69811e-06

           Step           Time
        6225000    12450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23057e+03    2.61953e+04    1.77493e+04    1.63177e+03   -4.28966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18825e+03    1.50384e+05    7.94236e+05   -4.44263e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17821e+04   -4.77695e+06    9.37131e+05   -3.83982e+06   -3.81493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.01595e+02   -1.79103e+01    4.72869e-06

           Step           Time
        6230000    12460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54816e+03    2.57555e+04    1.76647e+04    1.59082e+03   -4.29324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22020e+03    1.50135e+05    7.95645e+05   -4.44097e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24688e+04   -4.77635e+06    9.37077e+05   -3.83928e+06   -3.81487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01445e+02    3.91931e+00    4.72942e-06

           Step           Time
        6235000    12470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70071e+03    2.62196e+04    1.78846e+04    1.76781e+03   -4.27045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02166e+03    1.50112e+05    7.95025e+05   -4.43457e+04   -5.76351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21003e+04   -4.77130e+06    9.37919e+05   -3.83338e+06   -3.81486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.00866e+02   -5.21412e+01    4.72377e-06

           Step           Time
        6240000    12480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64547e+03    2.62303e+04    1.76302e+04    1.63834e+03   -4.39572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08014e+03    1.49981e+05    8.00261e+05   -4.44430e+04   -5.77487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22452e+04   -4.77800e+06    9.37549e+05   -3.84045e+06   -3.81472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01747e+02    6.22333e+01    4.84796e-06

           Step           Time
        6245000    12490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37561e+03    2.67632e+04    1.75533e+04    1.60582e+03   -4.32571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20269e+03    1.49939e+05    7.96237e+05   -4.43942e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20624e+04   -4.77504e+06    9.39214e+05   -3.83583e+06   -3.81478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.01305e+02    5.89238e+00    4.92094e-06

           Step           Time
        6250000    12500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60172e+03    2.63452e+04    1.75670e+04    1.59033e+03   -4.38884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00647e+03    1.50563e+05    8.00243e+05   -4.44312e+04   -5.77525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18326e+04   -4.77832e+06    9.37066e+05   -3.84126e+06   -3.81476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.01640e+02    4.29435e+01    4.75652e-06

           Step           Time
        6255000    12510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54715e+03    2.59557e+04    1.74790e+04    1.60357e+03   -4.14174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24367e+03    1.50402e+05    7.94708e+05   -4.44377e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22789e+04   -4.77673e+06    9.38272e+05   -3.83846e+06   -3.81477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.01698e+02   -1.25424e+01    4.76777e-06

           Step           Time
        6260000    12520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25151e+03    2.60380e+04    1.78402e+04    1.61875e+03   -4.22495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24648e+03    1.49864e+05    7.94732e+05   -4.43426e+04   -5.76195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22863e+04   -4.77064e+06    9.37570e+05   -3.83307e+06   -3.81475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.00837e+02    1.82225e+01    4.68339e-06

           Step           Time
        6265000    12530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51982e+03    2.60143e+04    1.75794e+04    1.60968e+03   -4.30567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12492e+03    1.50178e+05    7.96372e+05   -4.44470e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20469e+04   -4.77888e+06    9.36760e+05   -3.84212e+06   -3.81469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.01783e+02    7.61104e+00    4.65863e-06

           Step           Time
        6270000    12540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48868e+03    2.63353e+04    1.76044e+04    1.55099e+03   -4.19861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34742e+03    1.50645e+05    7.95180e+05   -4.43926e+04   -5.76371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21446e+04   -4.77100e+06    9.39384e+05   -3.83162e+06   -3.81471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13903e+02   -2.01290e+02    1.05458e+01    4.84049e-06

           Step           Time
        6275000    12550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62217e+03    2.64450e+04    1.77317e+04    1.71511e+03   -4.25941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04027e+03    1.50357e+05    7.97552e+05   -4.44021e+04   -5.76994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20622e+04   -4.77508e+06    9.37272e+05   -3.83780e+06   -3.81463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.01377e+02    3.31587e+00    4.86487e-06

           Step           Time
        6280000    12560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42351e+03    2.56447e+04    1.77423e+04    1.58739e+03   -4.34798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29501e+03    1.50664e+05    7.93840e+05   -4.43890e+04   -5.76368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23578e+04   -4.77286e+06    9.36961e+05   -3.83590e+06   -3.81471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.01258e+02   -1.76358e+01    4.90214e-06

           Step           Time
        6285000    12570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61045e+03    2.60949e+04    1.76857e+04    1.59535e+03   -4.32288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14182e+03    1.50305e+05    7.93343e+05   -4.44433e+04   -5.76657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21746e+04   -4.77638e+06    9.34813e+05   -3.84157e+06   -3.81459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12376e+02   -2.01750e+02   -3.60018e+01    4.67382e-06

Writing checkpoint, step 6286200 at Sun Mar 24 11:21:56 2024


           Step           Time
        6290000    12580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81742e+03    2.62349e+04    1.77857e+04    1.62605e+03   -4.35188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03946e+03    1.50790e+05    7.93048e+05   -4.44422e+04   -5.76470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21561e+04   -4.77400e+06    9.36017e+05   -3.83798e+06   -3.81460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.01739e+02   -7.24108e+01    4.84866e-06

           Step           Time
        6295000    12590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32317e+03    2.61011e+04    1.77529e+04    1.67665e+03   -4.40660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13557e+03    1.50835e+05    7.95663e+05   -4.43714e+04   -5.76638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23256e+04   -4.77334e+06    9.37083e+05   -3.83626e+06   -3.81457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01099e+02   -1.20261e+01    4.65655e-06

           Step           Time
        6300000    12600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41960e+03    2.61052e+04    1.78439e+04    1.61364e+03   -4.35125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16560e+03    1.50590e+05    7.97958e+05   -4.44269e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25241e+04   -4.77528e+06    9.35873e+05   -3.83940e+06   -3.81454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.01601e+02    5.65263e+01    4.93994e-06

           Step           Time
        6305000    12610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37114e+03    2.61615e+04    1.76643e+04    1.70588e+03   -4.33514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25617e+03    1.50344e+05    7.95526e+05   -4.44143e+04   -5.76957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22747e+04   -4.77701e+06    9.39779e+05   -3.83723e+06   -3.81458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.01487e+02   -6.24588e+00    4.77018e-06

           Step           Time
        6310000    12620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59013e+03    2.56777e+04    1.75798e+04    1.61338e+03   -4.31385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97267e+03    1.50629e+05    7.97222e+05   -4.43781e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23606e+04   -4.77552e+06    9.34869e+05   -3.84065e+06   -3.81456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.01159e+02    3.14668e+00    4.65316e-06

           Step           Time
        6315000    12630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59367e+03    2.60981e+04    1.76794e+04    1.57104e+03   -4.25889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12386e+03    1.50024e+05    7.95751e+05   -4.44335e+04   -5.77225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24703e+04   -4.77963e+06    9.37569e+05   -3.84206e+06   -3.81453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.01661e+02   -2.72780e+01    4.66517e-06

           Step           Time
        6320000    12640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50662e+03    2.62178e+04    1.76725e+04    1.64350e+03   -4.31717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08196e+03    1.50435e+05    7.93673e+05   -4.43823e+04   -5.76327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22863e+04   -4.77246e+06    9.38968e+05   -3.83349e+06   -3.81450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.01197e+02   -3.89818e+01    4.66638e-06

           Step           Time
        6325000    12650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58854e+03    2.64567e+04    1.76528e+04    1.61517e+03   -4.29796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15033e+03    1.50304e+05    7.95152e+05   -4.44023e+04   -5.76993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18246e+04   -4.77789e+06    9.38703e+05   -3.83918e+06   -3.81444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.01378e+02   -3.07778e+01    4.70599e-06

           Step           Time
        6330000    12660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63501e+03    2.61741e+04    1.77187e+04    1.55011e+03   -4.34819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11981e+03    1.50200e+05    7.98674e+05   -4.44793e+04   -5.77511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20363e+04   -4.77983e+06    9.35614e+05   -3.84422e+06   -3.81436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.02076e+02    2.65353e+01    4.62374e-06

           Step           Time
        6335000    12670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80807e+03    2.57100e+04    1.75652e+04    1.59527e+03   -4.32147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04180e+03    1.50179e+05    7.96738e+05   -4.44255e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23264e+04   -4.77692e+06    9.34420e+05   -3.84250e+06   -3.81436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.01588e+02   -2.04923e+01    4.77643e-06

           Step           Time
        6340000    12680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17617e+03    2.57105e+04    1.76364e+04    1.56530e+03   -4.25130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15176e+03    1.50249e+05    7.97392e+05   -4.44266e+04   -5.77376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20608e+04   -4.78049e+06    9.32988e+05   -3.84751e+06   -3.81439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11766e+02   -2.01598e+02    9.20703e+00    4.71707e-06

           Step           Time
        6345000    12690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38993e+03    2.64382e+04    1.74627e+04    1.68108e+03   -4.22731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17832e+03    1.50613e+05    8.01684e+05   -4.44364e+04   -5.77886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22342e+04   -4.77984e+06    9.36650e+05   -3.84319e+06   -3.81437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.01687e+02    6.91668e+01    4.77056e-06

           Step           Time
        6350000    12700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12120e+03    2.62350e+04    1.75165e+04    1.73486e+03   -4.33595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25585e+03    1.49858e+05    7.99830e+05   -4.44104e+04   -5.77642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19342e+04   -4.78069e+06    9.34277e+05   -3.84641e+06   -3.81432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.01451e+02    3.33656e+01    4.68284e-06

           Step           Time
        6355000    12710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39677e+03    2.57573e+04    1.75796e+04    1.58726e+03   -4.27199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15273e+03    1.50122e+05    7.98799e+05   -4.44342e+04   -5.77230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20121e+04   -4.77760e+06    9.34593e+05   -3.84300e+06   -3.81436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.01667e+02    1.03127e+01    4.69258e-06

           Step           Time
        6360000    12720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45541e+03    2.54865e+04    1.76440e+04    1.62639e+03   -4.29678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06376e+03    1.51063e+05    7.93920e+05   -4.44634e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20292e+04   -4.77843e+06    9.35275e+05   -3.84316e+06   -3.81433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.01932e+02   -2.20661e+01    4.81092e-06

           Step           Time
        6365000    12730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36629e+03    2.64573e+04    1.75600e+04    1.52530e+03   -4.28079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37633e+03    1.50438e+05    7.95570e+05   -4.44799e+04   -5.77031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18200e+04   -4.77796e+06    9.37484e+05   -3.84048e+06   -3.81426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.02082e+02    2.59507e+01    4.68437e-06

           Step           Time
        6370000    12740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46344e+03    2.64997e+04    1.75092e+04    1.66123e+03   -4.31163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99849e+03    1.50634e+05    7.96508e+05   -4.43626e+04   -5.76766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24028e+04   -4.77366e+06    9.36363e+05   -3.83729e+06   -3.81419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01019e+02    1.08894e+01    4.87139e-06

           Step           Time
        6375000    12750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71480e+03    2.57826e+04    1.75382e+04    1.60380e+03   -4.24679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18056e+03    1.50657e+05    7.98624e+05   -4.44439e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21074e+04   -4.77330e+06    9.35492e+05   -3.83780e+06   -3.81422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.01755e+02    4.82708e+01    4.76435e-06

           Step           Time
        6380000    12760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57906e+03    2.59404e+04    1.77129e+04    1.62970e+03   -4.36830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14748e+03    1.50516e+05    7.94585e+05   -4.44137e+04   -5.76778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22229e+04   -4.77623e+06    9.35940e+05   -3.84029e+06   -3.81419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.01482e+02   -4.91638e+01    4.72572e-06

           Step           Time
        6385000    12770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67881e+03    2.59711e+04    1.75942e+04    1.52712e+03   -4.21126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26421e+03    1.51146e+05    7.96014e+05   -4.44207e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21976e+04   -4.77629e+06    9.36687e+05   -3.83961e+06   -3.81414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01545e+02   -4.97467e-01    4.64822e-06

           Step           Time
        6390000    12780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71424e+03    2.61442e+04    1.75196e+04    1.61212e+03   -4.34386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18466e+03    1.50327e+05    7.96129e+05   -4.44004e+04   -5.76740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21427e+04   -4.77437e+06    9.36686e+05   -3.83768e+06   -3.81412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01361e+02    5.09195e+00    4.66782e-06

           Step           Time
        6395000    12790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51802e+03    2.64379e+04    1.77748e+04    1.69256e+03   -4.41769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17996e+03    1.50405e+05    7.96767e+05   -4.44310e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22196e+04   -4.77726e+06    9.38006e+05   -3.83926e+06   -3.81408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.01638e+02    6.91534e+00    4.66296e-06

           Step           Time
        6400000    12800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55654e+03    2.64304e+04    1.76958e+04    1.56762e+03   -4.37724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13788e+03    1.50330e+05    7.97590e+05   -4.44728e+04   -5.77365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22628e+04   -4.77893e+06    9.39762e+05   -3.83917e+06   -3.81416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14029e+02   -2.02017e+02    1.47983e+01    4.64758e-06

           Step           Time
        6405000    12810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38777e+03    2.61292e+04    1.77824e+04    1.71590e+03   -4.29438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13174e+03    1.51078e+05    7.98611e+05   -4.43734e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23458e+04   -4.77481e+06    9.33176e+05   -3.84163e+06   -3.81402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.01116e+02    2.15020e+01    4.67163e-06

           Step           Time
        6410000    12820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17247e+03    2.59322e+04    1.78192e+04    1.56407e+03   -4.48744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15400e+03    1.50807e+05    7.97574e+05   -4.43759e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23512e+04   -4.77528e+06    9.35489e+05   -3.83979e+06   -3.81404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.01139e+02    4.20238e+01    4.67329e-06

           Step           Time
        6415000    12830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36180e+03    2.59917e+04    1.79970e+04    1.68355e+03   -4.30930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11510e+03    1.50683e+05    7.95072e+05   -4.45141e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18388e+04   -4.77860e+06    9.39100e+05   -3.83950e+06   -3.81407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.02392e+02    5.01663e+00    4.72607e-06

           Step           Time
        6420000    12840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38013e+03    2.61191e+04    1.76655e+04    1.66719e+03   -4.37653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23061e+03    1.50780e+05    7.95096e+05   -4.43944e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21177e+04   -4.77610e+06    9.36038e+05   -3.84006e+06   -3.81407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.01306e+02   -2.00044e+01    4.63036e-06

           Step           Time
        6425000    12850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55384e+03    2.65326e+04    1.76095e+04    1.66244e+03   -4.37736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08896e+03    1.51010e+05    7.92574e+05   -4.43794e+04   -5.76307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22944e+04   -4.77250e+06    9.36855e+05   -3.83564e+06   -3.81395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.01171e+02   -6.71949e+01    4.70507e-06

           Step           Time
        6430000    12860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48532e+03    2.63512e+04    1.75679e+04    1.59560e+03   -4.37716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09095e+03    1.51032e+05    7.99669e+05   -4.44598e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22937e+04   -4.77444e+06    9.34131e+05   -3.84031e+06   -3.81396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.01900e+02    7.61757e+01    4.67687e-06

           Step           Time
        6435000    12870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23297e+03    2.62731e+04    1.75983e+04    1.65840e+03   -4.36005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25754e+03    1.50932e+05    7.96192e+05   -4.44451e+04   -5.77172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22631e+04   -4.77812e+06    9.36670e+05   -3.84145e+06   -3.81399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.01766e+02    2.23212e+01    4.74825e-06

           Step           Time
        6440000    12880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27713e+03    2.58340e+04    1.75525e+04    1.60507e+03   -4.54302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10757e+03    1.51054e+05    8.00879e+05   -4.44244e+04   -5.77958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21846e+04   -4.78205e+06    9.34417e+05   -3.84764e+06   -3.81394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12243e+02   -2.01578e+02    2.00659e+01    4.59489e-06

           Step           Time
        6445000    12890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59518e+03    2.62695e+04    1.76763e+04    1.68875e+03   -4.39674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13138e+03    1.50912e+05    7.93267e+05   -4.44610e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19545e+04   -4.77604e+06    9.37954e+05   -3.83808e+06   -3.81390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.01910e+02   -3.23614e+01    4.73012e-06

           Step           Time
        6450000    12900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13637e+03    2.59434e+04    1.76438e+04    1.60202e+03   -4.24754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14489e+03    1.50961e+05    7.94273e+05   -4.43606e+04   -5.76733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22037e+04   -4.77603e+06    9.36495e+05   -3.83954e+06   -3.81396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01000e+02   -4.23243e+01    4.70134e-06

           Step           Time
        6455000    12910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55190e+03    2.58935e+04    1.76039e+04    1.68551e+03   -4.38943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10430e+03    1.50684e+05    8.01383e+05   -4.43556e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22473e+04   -4.77455e+06    9.37953e+05   -3.83660e+06   -3.81391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.00956e+02    7.83973e+01    4.77907e-06

           Step           Time
        6460000    12920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56592e+03    2.63433e+04    1.77043e+04    1.66690e+03   -4.32843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07197e+03    1.50269e+05    7.98435e+05   -4.44799e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20335e+04   -4.77890e+06    9.40498e+05   -3.83840e+06   -3.81395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14275e+02   -2.02081e+02    1.56090e+01    4.73688e-06

           Step           Time
        6465000    12930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67885e+03    2.56771e+04    1.76164e+04    1.60371e+03   -4.25336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26026e+03    1.50581e+05    7.94905e+05   -4.44643e+04   -5.76782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77583e+06    9.36836e+05   -3.83899e+06   -3.81395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.01940e+02    3.70784e+00    4.63901e-06

           Step           Time
        6470000    12940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38073e+03    2.64450e+04    1.76742e+04    1.63858e+03   -4.44118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11475e+03    1.50454e+05    7.97426e+05   -4.43852e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21338e+04   -4.77648e+06    9.37500e+05   -3.83898e+06   -3.81393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.01223e+02    6.09891e+00    4.65839e-06

           Step           Time
        6475000    12950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45771e+03    2.57389e+04    1.75785e+04    1.55849e+03   -4.33028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13178e+03    1.50286e+05    7.94491e+05   -4.44147e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20807e+04   -4.77806e+06    9.34626e+05   -3.84343e+06   -3.81392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.01491e+02   -4.74585e+01    4.70556e-06

           Step           Time
        6480000    12960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64277e+03    2.55229e+04    1.76938e+04    1.59119e+03   -4.40072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08048e+03    1.50749e+05    7.94883e+05   -4.43827e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22615e+04   -4.77603e+06    9.37163e+05   -3.83887e+06   -3.81394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.01200e+02   -2.35178e+01    4.69635e-06

Writing checkpoint, step 6482600 at Sun Mar 24 11:36:56 2024


           Step           Time
        6485000    12970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65263e+03    2.64453e+04    1.76893e+04    1.55888e+03   -4.41070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02313e+03    1.50489e+05    7.98990e+05   -4.43910e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22964e+04   -4.77344e+06    9.39994e+05   -3.83344e+06   -3.81392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14107e+02   -2.01275e+02    4.12290e+01    4.68316e-06

           Step           Time
        6490000    12980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40651e+03    2.57699e+04    1.75968e+04    1.51796e+03   -4.33219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10247e+03    1.50249e+05    7.97836e+05   -4.43808e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23490e+04   -4.77610e+06    9.35525e+05   -3.84057e+06   -3.81386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.01183e+02    5.06667e+00    4.62979e-06

           Step           Time
        6495000    12990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54246e+03    2.64506e+04    1.75723e+04    1.63550e+03   -4.41760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05755e+03    1.50100e+05    7.93392e+05   -4.44071e+04   -5.76627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20607e+04   -4.77628e+06    9.35712e+05   -3.84057e+06   -3.81382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.01422e+02   -3.98658e+01    4.80261e-06

           Step           Time
        6500000    13000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42505e+03    2.61768e+04    1.77617e+04    1.55585e+03   -4.38713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13637e+03    1.50200e+05    7.99619e+05   -4.43946e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22190e+04   -4.77516e+06    9.37198e+05   -3.83797e+06   -3.81382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01309e+02    4.63493e+01    4.73402e-06

           Step           Time
        6505000    13010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50933e+03    2.61140e+04    1.75992e+04    1.61810e+03   -4.43394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27012e+03    1.50953e+05    7.98429e+05   -4.44026e+04   -5.77299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23757e+04   -4.77696e+06    9.34509e+05   -3.84245e+06   -3.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.01381e+02    4.23823e+01    4.64722e-06

           Step           Time
        6510000    13020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33952e+03    2.59833e+04    1.77362e+04    1.61644e+03   -4.24430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32033e+03    1.50264e+05    7.95188e+05   -4.44573e+04   -5.76746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19417e+04   -4.77577e+06    9.36291e+05   -3.83948e+06   -3.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01877e+02    1.61327e+01    4.67583e-06

           Step           Time
        6515000    13030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52934e+03    2.59851e+04    1.76446e+04    1.56840e+03   -4.36358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02511e+03    1.50559e+05    7.93874e+05   -4.43504e+04   -5.76567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22710e+04   -4.77493e+06    9.34240e+05   -3.84069e+06   -3.81371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.00908e+02   -6.29265e+01    4.66516e-06

           Step           Time
        6520000    13040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34814e+03    2.62400e+04    1.76457e+04    1.62284e+03   -4.32054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12136e+03    1.50409e+05    7.94252e+05   -4.44643e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21618e+04   -4.77428e+06    9.36703e+05   -3.83758e+06   -3.81370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.01941e+02   -3.29527e+00    4.71540e-06

           Step           Time
        6525000    13050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75053e+03    2.59912e+04    1.76271e+04    1.70438e+03   -4.30300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11634e+03    1.50509e+05    7.93851e+05   -4.44455e+04   -5.76430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20940e+04   -4.77340e+06    9.36568e+05   -3.83684e+06   -3.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01769e+02   -2.42811e+01    4.73827e-06

           Step           Time
        6530000    13060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53560e+03    2.59814e+04    1.73108e+04    1.59214e+03   -4.23490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12762e+03    1.50167e+05    7.96704e+05   -4.43893e+04   -5.77083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21854e+04   -4.77785e+06    9.34211e+05   -3.84364e+06   -3.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.01261e+02   -1.36408e+01    4.62795e-06

           Step           Time
        6535000    13070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48010e+03    2.60013e+04    1.78180e+04    1.64082e+03   -4.42843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16672e+03    1.50056e+05    7.94473e+05   -4.44302e+04   -5.76635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22824e+04   -4.77529e+06    9.33577e+05   -3.84172e+06   -3.81372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.01631e+02   -6.51378e+00    4.66865e-06

           Step           Time
        6540000    13080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56763e+03    2.61865e+04    1.74221e+04    1.54794e+03   -4.35455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02664e+03    1.50738e+05    7.93286e+05   -4.43803e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20955e+04   -4.77746e+06    9.38059e+05   -3.83940e+06   -3.81367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.01179e+02   -4.16694e+01    4.77946e-06

           Step           Time
        6545000    13090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49654e+03    2.65194e+04    1.75779e+04    1.61337e+03   -4.40448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01684e+03    1.50003e+05    8.02391e+05   -4.43711e+04   -5.77631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21660e+04   -4.77730e+06    9.38174e+05   -3.83913e+06   -3.81364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.01095e+02    5.70198e+01    4.78784e-06

           Step           Time
        6550000    13100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60472e+03    2.60393e+04    1.77180e+04    1.68650e+03   -4.40050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29902e+03    1.50194e+05    7.97963e+05   -4.44337e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23800e+04   -4.77634e+06    9.37892e+05   -3.83845e+06   -3.81361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.01663e+02    5.20724e+01    4.54691e-06

           Step           Time
        6555000    13110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58691e+03    2.62757e+04    1.76256e+04    1.54076e+03   -4.32174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12656e+03    1.50430e+05    7.93502e+05   -4.44355e+04   -5.76465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22934e+04   -4.77403e+06    9.36613e+05   -3.83742e+06   -3.81354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.01679e+02    2.00497e+00    4.88871e-06

           Step           Time
        6560000    13120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24834e+03    2.59315e+04    1.77118e+04    1.60728e+03   -4.37894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23084e+03    1.51272e+05    7.98131e+05   -4.43606e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20249e+04   -4.77739e+06    9.35111e+05   -3.84228e+06   -3.81350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.01001e+02    2.34423e+01    4.72467e-06

           Step           Time
        6565000    13130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41599e+03    2.64804e+04    1.76367e+04    1.69283e+03   -4.30957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07415e+03    1.50548e+05    7.93617e+05   -4.44137e+04   -5.76505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20513e+04   -4.77425e+06    9.39116e+05   -3.83514e+06   -3.81348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.01481e+02   -4.03617e+01    4.82173e-06

           Step           Time
        6570000    13140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60976e+03    2.62552e+04    1.77332e+04    1.66492e+03   -4.33493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01301e+03    1.50199e+05    7.92438e+05   -4.44288e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18525e+04   -4.77638e+06    9.37231e+05   -3.83915e+06   -3.81353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.01618e+02   -7.13218e+01    4.67689e-06

           Step           Time
        6575000    13150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37256e+03    2.64579e+04    1.77085e+04    1.54871e+03   -4.46868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05725e+03    1.50044e+05    7.98419e+05   -4.44010e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20953e+04   -4.77524e+06    9.35031e+05   -3.84021e+06   -3.81347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.01367e+02    3.17736e+01    4.65050e-06

           Step           Time
        6580000    13160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30865e+03    2.61756e+04    1.77365e+04    1.73573e+03   -4.34137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25483e+03    1.50298e+05    7.92589e+05   -4.43651e+04   -5.76299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21574e+04   -4.77344e+06    9.37826e+05   -3.83562e+06   -3.81342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.01041e+02   -3.99777e+01    4.64952e-06

           Step           Time
        6585000    13170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33579e+03    2.61937e+04    1.76412e+04    1.54729e+03   -4.43345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09728e+03    1.50184e+05    7.97195e+05   -4.43552e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22607e+04   -4.77517e+06    9.36579e+05   -3.83859e+06   -3.81340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.00952e+02   -8.36714e+00    4.79046e-06

           Step           Time
        6590000    13180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42632e+03    2.60907e+04    1.78433e+04    1.73353e+03   -4.44480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10466e+03    1.50186e+05    7.97617e+05   -4.43656e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22371e+04   -4.77686e+06    9.39546e+05   -3.83731e+06   -3.81348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13957e+02   -2.01046e+02   -4.49916e+00    4.73640e-06

           Step           Time
        6595000    13190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52699e+03    2.58775e+04    1.75051e+04    1.73581e+03   -4.21679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18073e+03    1.50360e+05    7.96511e+05   -4.44034e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23375e+04   -4.77658e+06    9.37817e+05   -3.83876e+06   -3.81337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.01388e+02    6.57037e+00    4.47965e-06

           Step           Time
        6600000    13200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26583e+03    2.63850e+04    1.75688e+04    1.62573e+03   -4.41347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21533e+03    1.50627e+05    7.91187e+05   -4.44130e+04   -5.76103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19703e+04   -4.77301e+06    9.36562e+05   -3.83645e+06   -3.81338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01475e+02   -5.83244e+01    4.56563e-06

           Step           Time
        6605000    13210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35597e+03    2.62552e+04    1.75792e+04    1.53117e+03   -4.36383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17442e+03    1.50495e+05    7.99448e+05   -4.43709e+04   -5.77365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22323e+04   -4.77731e+06    9.35363e+05   -3.84195e+06   -3.81339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01094e+02    9.69753e+00    4.71861e-06

           Step           Time
        6610000    13220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45956e+03    2.62044e+04    1.74280e+04    1.52440e+03   -4.37911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27330e+03    1.51046e+05    8.00883e+05   -4.44449e+04   -5.77669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20796e+04   -4.77862e+06    9.35104e+05   -3.84351e+06   -3.81326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12473e+02   -2.01764e+02    6.56975e+01    4.62207e-06

           Step           Time
        6615000    13230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56372e+03    2.58709e+04    1.77020e+04    1.69749e+03   -4.47919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07673e+03    1.50921e+05    7.95389e+05   -4.44656e+04   -5.77649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22054e+04   -4.78401e+06    9.36746e+05   -3.84726e+06   -3.81332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01951e+02   -4.54098e+01    4.68463e-06

           Step           Time
        6620000    13240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55619e+03    2.62001e+04    1.75167e+04    1.56548e+03   -4.31182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17188e+03    1.50354e+05    7.97654e+05   -4.44575e+04   -5.77431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19127e+04   -4.78015e+06    9.33268e+05   -3.84688e+06   -3.81328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.01879e+02    1.62853e+01    4.62014e-06

           Step           Time
        6625000    13250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56351e+03    2.62582e+04    1.76741e+04    1.62383e+03   -4.39589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08066e+03    1.50303e+05    7.97058e+05   -4.44423e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22010e+04   -4.77749e+06    9.36700e+05   -3.84079e+06   -3.81326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.01741e+02    3.39533e+01    4.56039e-06

           Step           Time
        6630000    13260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19054e+03    2.60003e+04    1.78165e+04    1.64695e+03   -4.30634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25488e+03    1.50066e+05    7.96421e+05   -4.44122e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18472e+04   -4.77875e+06    9.35517e+05   -3.84324e+06   -3.81325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.01467e+02    1.42745e+01    4.66447e-06

           Step           Time
        6635000    13270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73721e+03    2.64625e+04    1.77581e+04    1.65162e+03   -4.29727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14054e+03    1.50186e+05    7.94754e+05   -4.44156e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20540e+04   -4.77594e+06    9.37596e+05   -3.83834e+06   -3.81321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.01499e+02   -2.39065e+01    4.61353e-06

           Step           Time
        6640000    13280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46937e+03    2.61355e+04    1.73022e+04    1.55475e+03   -4.47398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23885e+03    1.50656e+05    8.00463e+05   -4.44096e+04   -5.77402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21736e+04   -4.77691e+06    9.35006e+05   -3.84190e+06   -3.81314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.01444e+02    6.13080e+01    4.77992e-06

           Step           Time
        6645000    13290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94195e+03    2.60174e+04    1.76876e+04    1.60584e+03   -4.35075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20343e+03    1.51096e+05    7.98001e+05   -4.43669e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18193e+04   -4.77642e+06    9.36997e+05   -3.83942e+06   -3.81319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01057e+02    4.24887e+01    4.70680e-06

           Step           Time
        6650000    13300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47109e+03    2.59946e+04    1.76794e+04    1.68418e+03   -4.39756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04505e+03    1.50572e+05    7.97042e+05   -4.44808e+04   -5.77027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22006e+04   -4.77646e+06    9.36483e+05   -3.83998e+06   -3.81316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.02090e+02    3.60793e+01    4.70840e-06

           Step           Time
        6655000    13310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53864e+03    2.60051e+04    1.76776e+04    1.68088e+03   -4.18774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27820e+03    1.50133e+05    7.95476e+05   -4.43667e+04   -5.76510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24106e+04   -4.77246e+06    9.39369e+05   -3.83309e+06   -3.81314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.01056e+02    3.35754e+00    4.67801e-06

           Step           Time
        6660000    13320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32427e+03    2.64945e+04    1.77255e+04    1.49512e+03   -4.42570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11892e+03    1.50714e+05    7.90808e+05   -4.43545e+04   -5.76106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23778e+04   -4.77278e+06    9.36317e+05   -3.83646e+06   -3.81310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.00945e+02   -7.13105e+01    4.73028e-06

           Step           Time
        6665000    13330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56877e+03    2.62158e+04    1.76220e+04    1.45453e+03   -4.45398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21404e+03    1.50131e+05    7.98342e+05   -4.44112e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23366e+04   -4.77362e+06    9.35141e+05   -3.83848e+06   -3.81305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.01459e+02    2.44044e+01    4.82553e-06

           Step           Time
        6670000    13340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36759e+03    2.60871e+04    1.76180e+04    1.64001e+03   -4.34113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98804e+03    1.50685e+05    7.97156e+05   -4.43925e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21996e+04   -4.77510e+06    9.37094e+05   -3.83800e+06   -3.81308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.01289e+02   -4.09952e+00    4.67968e-06

           Step           Time
        6675000    13350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28521e+03    2.62914e+04    1.75604e+04    1.57628e+03   -4.28755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05530e+03    1.50153e+05    8.00530e+05   -4.44233e+04   -5.77468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22821e+04   -4.77765e+06    9.36054e+05   -3.84160e+06   -3.81300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.01568e+02    5.60619e+01    4.65825e-06

           Step           Time
        6680000    13360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75379e+03    2.57280e+04    1.77131e+04    1.62069e+03   -4.40009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21460e+03    1.50644e+05    7.97118e+05   -4.44329e+04   -5.76912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22086e+04   -4.77495e+06    9.34940e+05   -3.84001e+06   -3.81301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.01656e+02    3.02339e+01    4.71872e-06

Writing checkpoint, step 6681000 at Sun Mar 24 11:51:56 2024


           Step           Time
        6685000    13370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50402e+03    2.59402e+04    1.76720e+04    1.57546e+03   -4.43237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14565e+03    1.50213e+05    7.94059e+05   -4.42771e+04   -5.76254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20652e+04   -4.77208e+06    9.31898e+05   -3.84018e+06   -3.81294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11402e+02   -2.00245e+02   -5.81402e+01    4.69604e-06

           Step           Time
        6690000    13380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67073e+03    2.59646e+04    1.74224e+04    1.52599e+03   -4.15123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14907e+03    1.50769e+05    7.99551e+05   -4.44275e+04   -5.77381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19359e+04   -4.77740e+06    9.38689e+05   -3.83871e+06   -3.81297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.01607e+02    5.57651e+01    4.73257e-06

           Step           Time
        6695000    13390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18786e+03    2.63513e+04    1.77142e+04    1.68958e+03   -4.35521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08131e+03    1.50623e+05    7.95546e+05   -4.43906e+04   -5.76631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25568e+04   -4.77330e+06    9.35671e+05   -3.83763e+06   -3.81291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.01272e+02   -4.96558e+00    4.61600e-06

           Step           Time
        6700000    13400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38810e+03    2.62135e+04    1.78600e+04    1.64340e+03   -4.43713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08769e+03    1.50407e+05    7.96655e+05   -4.43557e+04   -5.77246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19067e+04   -4.77909e+06    9.35627e+05   -3.84347e+06   -3.81293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.00956e+02   -2.30530e+01    4.78566e-06

           Step           Time
        6705000    13410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31490e+03    2.63619e+04    1.76427e+04    1.61271e+03   -4.38468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09202e+03    1.50632e+05    7.95083e+05   -4.43334e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22111e+04   -4.77433e+06    9.37965e+05   -3.83636e+06   -3.81285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.00755e+02   -4.18910e+01    4.60483e-06

           Step           Time
        6710000    13420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50393e+03    2.62963e+04    1.77933e+04    1.60390e+03   -4.35090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16596e+03    1.50332e+05    7.94857e+05   -4.44119e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22265e+04   -4.77493e+06    9.37067e+05   -3.83786e+06   -3.81285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.01465e+02   -3.26904e+01    4.62903e-06

           Step           Time
        6715000    13430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54316e+03    2.60179e+04    1.76165e+04    1.54051e+03   -4.39601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16280e+03    1.49552e+05    7.96716e+05   -4.44114e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22187e+04   -4.77798e+06    9.35869e+05   -3.84211e+06   -3.81282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.01460e+02   -3.69038e+01    4.75967e-06

           Step           Time
        6720000    13440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61171e+03    2.63114e+04    1.76452e+04    1.66836e+03   -4.44917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25082e+03    1.49793e+05    7.95716e+05   -4.44355e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21718e+04   -4.77929e+06    9.36353e+05   -3.84294e+06   -3.81281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.01679e+02   -3.12541e+01    4.57865e-06

           Step           Time
        6725000    13450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53899e+03    2.60261e+04    1.75326e+04    1.56679e+03   -4.37307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03414e+03    1.50579e+05    7.95334e+05   -4.44277e+04   -5.77425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19022e+04   -4.78254e+06    9.38411e+05   -3.84413e+06   -3.81282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.01608e+02   -6.69220e+01    4.64683e-06

           Step           Time
        6730000    13460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48068e+03    2.62373e+04    1.77307e+04    1.66260e+03   -4.23694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10776e+03    1.50175e+05    7.96536e+05   -4.43487e+04   -5.76833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23479e+04   -4.77463e+06    9.36822e+05   -3.83781e+06   -3.81277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.00893e+02   -1.76989e+01    4.68687e-06

           Step           Time
        6735000    13470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44547e+03    2.61613e+04    1.76118e+04    1.61555e+03   -4.40012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17273e+03    1.50376e+05    7.98419e+05   -4.44060e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19841e+04   -4.77893e+06    9.37922e+05   -3.84101e+06   -3.81281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01412e+02    2.27876e+01    4.65467e-06

           Step           Time
        6740000    13480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53349e+03    2.59018e+04    1.79943e+04    1.63541e+03   -4.42120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09817e+03    1.50286e+05    7.95901e+05   -4.43988e+04   -5.76695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19580e+04   -4.77447e+06    9.36312e+05   -3.83815e+06   -3.81276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01346e+02    9.66519e+00    4.71275e-06

           Step           Time
        6745000    13490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56836e+03    2.58537e+04    1.78124e+04    1.55736e+03   -4.25766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07287e+03    1.50272e+05    7.99689e+05   -4.43993e+04   -5.77534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22978e+04   -4.77887e+06    9.35415e+05   -3.84346e+06   -3.81274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.01351e+02    7.09239e+00    4.82080e-06

           Step           Time
        6750000    13500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47822e+03    2.59997e+04    1.75455e+04    1.65869e+03   -4.26300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16564e+03    1.50514e+05    7.97683e+05   -4.44294e+04   -5.76851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23712e+04   -4.77379e+06    9.36619e+05   -3.83717e+06   -3.81274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.01624e+02    4.70092e+01    4.71126e-06

           Step           Time
        6755000    13510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48818e+03    2.58360e+04    1.79269e+04    1.75703e+03   -4.33102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16925e+03    1.49978e+05    7.90585e+05   -4.43612e+04   -5.76451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22281e+04   -4.77723e+06    9.37271e+05   -3.83996e+06   -3.81276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.01006e+02   -1.08537e+02    4.64847e-06

           Step           Time
        6760000    13520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53865e+03    2.61050e+04    1.76784e+04    1.59673e+03   -4.30077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13730e+03    1.50021e+05    7.95287e+05   -4.43534e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24693e+04   -4.77808e+06    9.36816e+05   -3.84127e+06   -3.81271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.00935e+02   -5.74273e+01    4.64220e-06

           Step           Time
        6765000    13530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74381e+03    2.59259e+04    1.79383e+04    1.55977e+03   -4.34615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22248e+03    1.50002e+05    7.95210e+05   -4.43104e+04   -5.76648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23050e+04   -4.77423e+06    9.37269e+05   -3.83696e+06   -3.81271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.00546e+02   -2.60019e+01    4.50651e-06

           Step           Time
        6770000    13540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77818e+03    2.63531e+04    1.77692e+04    1.68038e+03   -4.41265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17138e+03    1.49833e+05    7.93994e+05   -4.43909e+04   -5.76688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20340e+04   -4.77607e+06    9.37235e+05   -3.83884e+06   -3.81263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.01275e+02   -6.97273e+01    4.59341e-06

           Step           Time
        6775000    13550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56308e+03    2.64639e+04    1.76124e+04    1.62542e+03   -4.35917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06305e+03    1.50498e+05    7.97364e+05   -4.44643e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20490e+04   -4.77717e+06    9.36451e+05   -3.84072e+06   -3.81263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01940e+02    9.48193e+00    4.67612e-06

           Step           Time
        6780000    13560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65008e+03    2.55348e+04    1.77514e+04    1.64790e+03   -4.26721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16061e+03    1.49926e+05    7.99991e+05   -4.44918e+04   -5.77806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18289e+04   -4.78233e+06    9.35672e+05   -3.84666e+06   -3.81266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.02190e+02    3.08453e+01    4.74096e-06

           Step           Time
        6785000    13570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64465e+03    2.65701e+04    1.76905e+04    1.61363e+03   -4.30342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08846e+03    1.49590e+05    7.96899e+05   -4.44273e+04   -5.77263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22938e+04   -4.77898e+06    9.34900e+05   -3.84408e+06   -3.81249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.01604e+02   -2.56915e+01    4.59046e-06

           Step           Time
        6790000    13580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48869e+03    2.60036e+04    1.76049e+04    1.49853e+03   -4.32270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11740e+03    1.49389e+05    7.95595e+05   -4.43556e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21068e+04   -4.77642e+06    9.36538e+05   -3.83988e+06   -3.81254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.00955e+02   -5.04472e+01    4.73875e-06

           Step           Time
        6795000    13590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58963e+03    2.60244e+04    1.75260e+04    1.70264e+03   -4.33044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12930e+03    1.50400e+05    7.94405e+05   -4.44040e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22558e+04   -4.77664e+06    9.39210e+05   -3.83743e+06   -3.81261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13845e+02   -2.01393e+02   -3.17690e+01    4.49651e-06

           Step           Time
        6800000    13600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50406e+03    2.63457e+04    1.75286e+04    1.58897e+03   -4.40392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22970e+03    1.50319e+05    7.92039e+05   -4.43017e+04   -5.76259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23965e+04   -4.77335e+06    9.36547e+05   -3.83680e+06   -3.81255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.00468e+02   -1.05345e+02    4.61081e-06

           Step           Time
        6805000    13610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59989e+03    2.60478e+04    1.77600e+04    1.64598e+03   -4.34786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30816e+03    1.50353e+05    7.99794e+05   -4.43922e+04   -5.77456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21244e+04   -4.77767e+06    9.36905e+05   -3.84076e+06   -3.81246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.01287e+02    5.37070e+01    4.64671e-06

           Step           Time
        6810000    13620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63664e+03    2.61314e+04    1.76515e+04    1.75570e+03   -4.24888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16511e+03    1.50304e+05    7.92891e+05   -4.43930e+04   -5.76179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23070e+04   -4.77159e+06    9.35995e+05   -3.83560e+06   -3.81248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.01294e+02   -4.54609e+01    4.62858e-06

           Step           Time
        6815000    13630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63392e+03    2.59796e+04    1.75704e+04    1.56574e+03   -4.35898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13694e+03    1.50260e+05    7.91688e+05   -4.43917e+04   -5.76236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20522e+04   -4.77423e+06    9.37362e+05   -3.83687e+06   -3.81254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.01282e+02   -6.06785e+01    4.65702e-06

           Step           Time
        6820000    13640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33567e+03    2.64098e+04    1.76637e+04    1.54293e+03   -4.22090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08792e+03    1.49998e+05    7.95069e+05   -4.44063e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23808e+04   -4.77675e+06    9.34818e+05   -3.84193e+06   -3.81238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.01415e+02   -1.58998e+01    4.71479e-06

           Step           Time
        6825000    13650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30251e+03    2.64039e+04    1.76425e+04    1.50385e+03   -4.32921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11687e+03    1.50032e+05    7.94743e+05   -4.43651e+04   -5.76441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19140e+04   -4.77344e+06    9.36558e+05   -3.83689e+06   -3.81245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.01041e+02   -1.71962e+01    4.69530e-06

           Step           Time
        6830000    13660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83806e+03    2.60783e+04    1.76540e+04    1.57379e+03   -4.25383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15734e+03    1.50604e+05    8.00633e+05   -4.44228e+04   -5.77528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23698e+04   -4.77705e+06    9.37852e+05   -3.83920e+06   -3.81240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.01564e+02    4.09613e+01    4.60650e-06

           Step           Time
        6835000    13670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72590e+03    2.60578e+04    1.73787e+04    1.61851e+03   -4.30595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20619e+03    1.50489e+05    7.93036e+05   -4.44191e+04   -5.76208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21867e+04   -4.77211e+06    9.38721e+05   -3.83339e+06   -3.81245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.01531e+02   -1.52285e+01    4.72120e-06

           Step           Time
        6840000    13680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31152e+03    2.62806e+04    1.75643e+04    1.59638e+03   -4.34210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14712e+03    1.50467e+05    7.93846e+05   -4.44301e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22054e+04   -4.77737e+06    9.37382e+05   -3.83999e+06   -3.81241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.01630e+02   -2.22178e+01    4.69329e-06

           Step           Time
        6845000    13690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55581e+03    2.59844e+04    1.73679e+04    1.57740e+03   -4.30349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23928e+03    1.50935e+05    7.97487e+05   -4.43510e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21844e+04   -4.77713e+06    9.34476e+05   -3.84265e+06   -3.81236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.00914e+02   -1.52292e+01    4.50559e-06

           Step           Time
        6850000    13700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43561e+03    2.64088e+04    1.76535e+04    1.59985e+03   -4.46919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17602e+03    1.50326e+05    7.97022e+05   -4.44877e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21569e+04   -4.77715e+06    9.36003e+05   -3.84114e+06   -3.81235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.02153e+02    3.36911e+01    4.63235e-06

           Step           Time
        6855000    13710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39367e+03    2.62165e+04    1.77744e+04    1.63146e+03   -4.35905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12575e+03    1.50720e+05    7.94672e+05   -4.44210e+04   -5.76512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19303e+04   -4.77343e+06    9.37360e+05   -3.83607e+06   -3.81228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.01548e+02    3.08425e+01    4.63665e-06

           Step           Time
        6860000    13720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60814e+03    2.58852e+04    1.77999e+04    1.71931e+03   -4.50227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15882e+03    1.50798e+05    7.95967e+05   -4.44049e+04   -5.76526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23322e+04   -4.77190e+06    9.36152e+05   -3.83575e+06   -3.81226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.01401e+02    2.19977e+01    4.83659e-06

           Step           Time
        6865000    13730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44012e+03    2.63795e+04    1.77766e+04    1.49739e+03   -4.39787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09968e+03    1.50818e+05    7.97216e+05   -4.43445e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22418e+04   -4.77580e+06    9.36771e+05   -3.83903e+06   -3.81223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.00855e+02   -1.12401e+01    4.66306e-06

           Step           Time
        6870000    13740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64699e+03    2.61654e+04    1.76505e+04    1.59265e+03   -4.27904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94219e+03    1.50492e+05    7.97266e+05   -4.43998e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21927e+04   -4.77112e+06    9.38011e+05   -3.83310e+06   -3.81223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.01356e+02   -2.28252e+00    4.77135e-06

           Step           Time
        6875000    13750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43642e+03    2.58610e+04    1.76500e+04    1.56071e+03   -4.36566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30267e+03    1.50826e+05    7.95447e+05   -4.44127e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21264e+04   -4.77798e+06    9.36745e+05   -3.84124e+06   -3.81219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.01473e+02    8.14615e+00    4.58612e-06

           Step           Time
        6880000    13760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54853e+03    2.62768e+04    1.77220e+04    1.67174e+03   -4.39482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19556e+03    1.50604e+05    7.91952e+05   -4.43317e+04   -5.76181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19658e+04   -4.77260e+06    9.32368e+05   -3.84023e+06   -3.81210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11559e+02   -2.00739e+02   -5.54210e+01    4.59798e-06

Writing checkpoint, step 6880100 at Sun Mar 24 12:06:56 2024


           Step           Time
        6885000    13770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63552e+03    2.59857e+04    1.76422e+04    1.59606e+03   -4.39201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12700e+03    1.50611e+05    7.93221e+05   -4.43802e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21679e+04   -4.77799e+06    9.33612e+05   -3.84438e+06   -3.81208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11974e+02   -2.01178e+02   -6.21537e+01    4.58813e-06

           Step           Time
        6890000    13780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61256e+03    2.62409e+04    1.77870e+04    1.60983e+03   -4.48354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09873e+03    1.50486e+05    7.92263e+05   -4.44082e+04   -5.76294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24334e+04   -4.77330e+06    9.35331e+05   -3.83797e+06   -3.81199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.01432e+02   -5.07438e+01    4.63960e-06

           Step           Time
        6895000    13790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59133e+03    2.61822e+04    1.76948e+04    1.55917e+03   -4.37091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13938e+03    1.50763e+05    7.97092e+05   -4.43792e+04   -5.77369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23580e+04   -4.77906e+06    9.35574e+05   -3.84348e+06   -3.81204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.01169e+02   -1.15117e+01    4.55008e-06

           Step           Time
        6900000    13800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58633e+03    2.59207e+04    1.75278e+04    1.55081e+03   -4.26559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21738e+03    1.50166e+05    7.94591e+05   -4.43737e+04   -5.76737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22292e+04   -4.77622e+06    9.40434e+05   -3.83578e+06   -3.81209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14254e+02   -2.01119e+02   -5.74983e+00    4.62406e-06

           Step           Time
        6905000    13810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53904e+03    2.61075e+04    1.77157e+04    1.63550e+03   -4.37509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17137e+03    1.50006e+05    7.96828e+05   -4.43762e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22611e+04   -4.77503e+06    9.35239e+05   -3.83979e+06   -3.81195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.01142e+02    6.78853e+00    4.62161e-06

           Step           Time
        6910000    13820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55497e+03    2.62563e+04    1.77926e+04    1.62771e+03   -4.32052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16808e+03    1.50402e+05    7.93805e+05   -4.43428e+04   -5.76555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77422e+06    9.36222e+05   -3.83799e+06   -3.81198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.00839e+02   -1.15632e+01    4.70921e-06

           Step           Time
        6915000    13830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62561e+03    2.55932e+04    1.78049e+04    1.62159e+03   -4.36680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19337e+03    1.50062e+05    7.95152e+05   -4.44154e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22515e+04   -4.77623e+06    9.38123e+05   -3.83811e+06   -3.81200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.01497e+02   -1.74437e+01    4.64721e-06

           Step           Time
        6920000    13840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43294e+03    2.60513e+04    1.73985e+04    1.59262e+03   -4.36395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20246e+03    1.50095e+05    7.92349e+05   -4.43932e+04   -5.76282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19495e+04   -4.77451e+06    9.37226e+05   -3.83728e+06   -3.81198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01295e+02   -1.95706e+01    4.75550e-06

           Step           Time
        6925000    13850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55295e+03    2.64025e+04    1.76066e+04    1.61460e+03   -4.40304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15456e+03    1.50486e+05    7.99409e+05   -4.43932e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18860e+04   -4.77594e+06    9.34912e+05   -3.84103e+06   -3.81185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.01295e+02    3.98755e+01    4.74827e-06

           Step           Time
        6930000    13860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45245e+03    2.61215e+04    1.75916e+04    1.57162e+03   -4.29086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07603e+03    1.49762e+05    7.94584e+05   -4.44357e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20405e+04   -4.77860e+06    9.37756e+05   -3.84084e+06   -3.81191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.01681e+02   -4.18317e+01    4.72325e-06

           Step           Time
        6935000    13870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57106e+03    2.62792e+04    1.78323e+04    1.61524e+03   -4.29979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15681e+03    1.50207e+05    7.98757e+05   -4.43401e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21021e+04   -4.77638e+06    9.37522e+05   -3.83886e+06   -3.81190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.00815e+02    1.67298e+01    4.75546e-06

           Step           Time
        6940000    13880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40987e+03    2.60639e+04    1.76651e+04    1.63105e+03   -4.30284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24015e+03    1.50945e+05    7.94908e+05   -4.43749e+04   -5.76959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25208e+04   -4.77689e+06    9.36998e+05   -3.83989e+06   -3.81185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01130e+02   -2.52344e+01    4.53881e-06

           Step           Time
        6945000    13890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39800e+03    2.56832e+04    1.75887e+04    1.59952e+03   -4.36737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20548e+03    1.50551e+05    7.97062e+05   -4.44035e+04   -5.77112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23683e+04   -4.77744e+06    9.36201e+05   -3.84124e+06   -3.81185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.01389e+02    1.04497e+01    4.74364e-06

           Step           Time
        6950000    13900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41483e+03    2.63861e+04    1.76656e+04    1.55801e+03   -4.44202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14808e+03    1.50812e+05    7.98160e+05   -4.43908e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21221e+04   -4.77789e+06    9.38015e+05   -3.83988e+06   -3.81180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.01274e+02    9.55740e+00    4.64948e-06

           Step           Time
        6955000    13910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37881e+03    2.58670e+04    1.75946e+04    1.62183e+03   -4.30910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12356e+03    1.50695e+05    7.97000e+05   -4.43081e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21671e+04   -4.77810e+06    9.35187e+05   -3.84291e+06   -3.81181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.00525e+02   -3.47850e+01    4.71696e-06

           Step           Time
        6960000    13920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46146e+03    2.60867e+04    1.76618e+04    1.56390e+03   -4.39870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27276e+03    1.51028e+05    7.92798e+05   -4.43692e+04   -5.76566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21956e+04   -4.77536e+06    9.37372e+05   -3.83798e+06   -3.81177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01079e+02   -6.11615e+01    4.66142e-06

           Step           Time
        6965000    13930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24938e+03    2.56826e+04    1.76039e+04    1.62493e+03   -4.38872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10675e+03    1.50927e+05    7.98759e+05   -4.44173e+04   -5.77477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23327e+04   -4.77929e+06    9.34581e+05   -3.84471e+06   -3.81175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.01514e+02    1.39525e+01    4.56782e-06

           Step           Time
        6970000    13940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64590e+03    2.65161e+04    1.77244e+04    1.55689e+03   -4.30629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07686e+03    1.50220e+05    7.98434e+05   -4.44766e+04   -5.77449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18370e+04   -4.77926e+06    9.37440e+05   -3.84182e+06   -3.81169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.02051e+02    1.55306e+01    4.63692e-06

           Step           Time
        6975000    13950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60342e+03    2.60728e+04    1.76789e+04    1.53463e+03   -4.33024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18184e+03    1.51147e+05    7.95386e+05   -4.44811e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22300e+04   -4.77641e+06    9.37449e+05   -3.83896e+06   -3.81173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.02093e+02   -7.14517e+00    4.74509e-06

           Step           Time
        6980000    13960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06874e+03    2.55837e+04    1.74817e+04    1.60556e+03   -4.23933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28893e+03    1.51347e+05    7.99557e+05   -4.43742e+04   -5.77932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22106e+04   -4.78279e+06    9.35608e+05   -3.84718e+06   -3.81168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.01124e+02    2.49212e+01    4.75617e-06

           Step           Time
        6985000    13970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45407e+03    2.61490e+04    1.77294e+04    1.60975e+03   -4.16447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04523e+03    1.50388e+05    7.95489e+05   -4.43703e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23654e+04   -4.77703e+06    9.39220e+05   -3.83781e+06   -3.81168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.01088e+02   -2.95435e+01    4.65445e-06

           Step           Time
        6990000    13980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54047e+03    2.61019e+04    1.75021e+04    1.60981e+03   -4.32923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09260e+03    1.50855e+05    7.99823e+05   -4.44092e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19153e+04   -4.77748e+06    9.34840e+05   -3.84264e+06   -3.81164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.01441e+02    1.68764e+01    4.64813e-06

           Step           Time
        6995000    13990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26950e+03    2.60463e+04    1.78284e+04    1.60098e+03   -4.30620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10377e+03    1.50898e+05    7.97048e+05   -4.44597e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21318e+04   -4.77770e+06    9.34971e+05   -3.84273e+06   -3.81159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12428e+02   -2.01899e+02    1.00963e+00    4.59397e-06

           Step           Time
        7000000    14000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58627e+03    2.61085e+04    1.77087e+04    1.60821e+03   -4.28594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09006e+03    1.50365e+05    8.00775e+05   -4.44788e+04   -5.77596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23337e+04   -4.77815e+06    9.35651e+05   -3.84250e+06   -3.81155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.02072e+02    6.25361e+01    4.76037e-06

           Step           Time
        7005000    14010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27450e+03    2.64873e+04    1.74140e+04    1.65093e+03   -4.29834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14455e+03    1.50584e+05    8.01891e+05   -4.45172e+04   -5.78144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19317e+04   -4.78288e+06    9.40958e+05   -3.84192e+06   -3.81159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14429e+02   -2.02420e+02    8.92892e+01    4.73146e-06

           Step           Time
        7010000    14020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35494e+03    2.62612e+04    1.75823e+04    1.53132e+03   -4.37800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16559e+03    1.50779e+05    7.98096e+05   -4.44930e+04   -5.77496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20937e+04   -4.77997e+06    9.35514e+05   -3.84446e+06   -3.81157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.02201e+02    2.20304e+01    4.70755e-06

           Step           Time
        7015000    14030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34926e+03    2.65341e+04    1.77175e+04    1.57715e+03   -4.52562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08152e+03    1.50416e+05    7.96789e+05   -4.43834e+04   -5.77376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21270e+04   -4.78008e+06    9.36110e+05   -3.84397e+06   -3.81151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.01207e+02   -2.83182e+01    4.62210e-06

           Step           Time
        7020000    14040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44056e+03    2.62100e+04    1.76882e+04    1.64026e+03   -4.34375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24048e+03    1.50919e+05    7.94690e+05   -4.43938e+04   -5.76544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22000e+04   -4.77315e+06    9.35774e+05   -3.83737e+06   -3.81150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.01301e+02    7.02167e+00    4.60076e-06

           Step           Time
        7025000    14050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25618e+03    2.58449e+04    1.78488e+04    1.60302e+03   -4.37735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20832e+03    1.51444e+05    7.99757e+05   -4.44046e+04   -5.77606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21940e+04   -4.77868e+06    9.37738e+05   -3.84094e+06   -3.81146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.01399e+02    5.25628e+01    4.68923e-06

           Step           Time
        7030000    14060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58704e+03    2.57719e+04    1.78095e+04    1.73083e+03   -4.30986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05419e+03    1.50833e+05    8.01084e+05   -4.44477e+04   -5.77616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20388e+04   -4.77800e+06    9.37893e+05   -3.84011e+06   -3.81145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.01789e+02    4.77153e+01    4.69564e-06

           Step           Time
        7035000    14070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53422e+03    2.59447e+04    1.74512e+04    1.63200e+03   -4.28193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10125e+03    1.51297e+05    7.97043e+05   -4.43745e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21383e+04   -4.77790e+06    9.38398e+05   -3.83950e+06   -3.81146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01126e+02    1.13756e+01    4.80254e-06

           Step           Time
        7040000    14080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53035e+03    2.62220e+04    1.78000e+04    1.57752e+03   -4.28775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15284e+03    1.50294e+05    7.96615e+05   -4.44363e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22753e+04   -4.77799e+06    9.37646e+05   -3.84034e+06   -3.81140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.01686e+02   -1.11412e+01    4.68863e-06

           Step           Time
        7045000    14090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69055e+03    2.58961e+04    1.76109e+04    1.68319e+03   -4.31934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00139e+03    1.50685e+05    7.99906e+05   -4.43998e+04   -5.77592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20869e+04   -4.77908e+06    9.36822e+05   -3.84226e+06   -3.81133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.01355e+02    1.53406e+00    4.63576e-06

           Step           Time
        7050000    14100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43132e+03    2.62133e+04    1.76245e+04    1.48248e+03   -4.42205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11579e+03    1.50656e+05    7.96389e+05   -4.44079e+04   -5.76785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24462e+04   -4.77432e+06    9.35732e+05   -3.83859e+06   -3.81133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.01429e+02    2.47872e+01    4.76316e-06

           Step           Time
        7055000    14110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50970e+03    2.62343e+04    1.78585e+04    1.58871e+03   -4.32787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92702e+03    1.50368e+05    7.98778e+05   -4.43924e+04   -5.77159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21144e+04   -4.77593e+06    9.37812e+05   -3.83812e+06   -3.81132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.01289e+02    1.59334e+00    4.74355e-06

           Step           Time
        7060000    14120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47099e+03    2.62957e+04    1.74673e+04    1.61745e+03   -4.38404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21878e+03    1.50238e+05    7.99982e+05   -4.44249e+04   -5.77317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22801e+04   -4.77641e+06    9.34304e+05   -3.84210e+06   -3.81127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12205e+02   -2.01583e+02    4.73618e+01    4.73427e-06

           Step           Time
        7065000    14130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69075e+03    2.64218e+04    1.75750e+04    1.59856e+03   -4.42943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94446e+03    1.49927e+05    7.92629e+05   -4.43687e+04   -5.76357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23175e+04   -4.77426e+06    9.36305e+05   -3.83796e+06   -3.81127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01073e+02   -8.11638e+01    4.71186e-06

           Step           Time
        7070000    14140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53464e+03    2.59657e+04    1.75916e+04    1.77710e+03   -4.50350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19400e+03    1.50332e+05    7.93208e+05   -4.43585e+04   -5.76479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23827e+04   -4.77466e+06    9.36394e+05   -3.83827e+06   -3.81123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.00982e+02   -5.81560e+01    4.77316e-06

           Step           Time
        7075000    14150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99862e+03    2.64570e+04    1.76708e+04    1.51406e+03   -4.42137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07788e+03    1.49652e+05    7.97726e+05   -4.44279e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19398e+04   -4.77589e+06    9.38151e+05   -3.83774e+06   -3.81118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.01610e+02    9.78181e+00    4.68107e-06

Writing checkpoint, step 7076300 at Sun Mar 24 12:21:56 2024


           Step           Time
        7080000    14160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46986e+03    2.67661e+04    1.76115e+04    1.64205e+03   -4.34529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17922e+03    1.49881e+05    7.98784e+05   -4.44584e+04   -5.77079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18454e+04   -4.77541e+06    9.37510e+05   -3.83790e+06   -3.81119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.01886e+02    7.15704e+01    4.59576e-06

           Step           Time
        7085000    14170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46907e+03    2.60182e+04    1.76720e+04    1.56813e+03   -4.31173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21407e+03    1.50123e+05    7.94539e+05   -4.43612e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20924e+04   -4.77612e+06    9.39112e+05   -3.83701e+06   -3.81120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.01006e+02   -5.39975e+01    4.62511e-06

           Step           Time
        7090000    14180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51988e+03    2.62895e+04    1.77503e+04    1.54040e+03   -4.31577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19837e+03    1.50304e+05    7.95772e+05   -4.44603e+04   -5.76857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21110e+04   -4.77586e+06    9.34632e+05   -3.84123e+06   -3.81115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.01904e+02    2.50055e+01    4.69004e-06

           Step           Time
        7095000    14190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29193e+03    2.58799e+04    1.77426e+04    1.61391e+03   -4.31201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26122e+03    1.51018e+05    7.99719e+05   -4.43657e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25643e+04   -4.77643e+06    9.35964e+05   -3.84047e+06   -3.81115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.01046e+02    6.13895e+01    4.69312e-06

           Step           Time
        7100000    14200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78071e+03    2.54752e+04    1.76035e+04    1.59094e+03   -4.24116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07488e+03    1.50342e+05    7.95692e+05   -4.44109e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20526e+04   -4.77799e+06    9.33748e+05   -3.84424e+06   -3.81112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.01456e+02   -5.36085e+01    4.54886e-06

           Step           Time
        7105000    14210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30438e+03    2.60807e+04    1.77033e+04    1.65000e+03   -4.32032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20071e+03    1.50606e+05    7.95714e+05   -4.44375e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20140e+04   -4.77792e+06    9.38085e+05   -3.83984e+06   -3.81104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.01697e+02    1.51042e+00    4.62628e-06

           Step           Time
        7110000    14220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56472e+03    2.60042e+04    1.76071e+04    1.70119e+03   -4.21161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19617e+03    1.50600e+05    7.98663e+05   -4.44191e+04   -5.77534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21527e+04   -4.77948e+06    9.40292e+05   -3.83919e+06   -3.81113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14207e+02   -2.01530e+02    1.83435e+01    4.63725e-06

           Step           Time
        7115000    14230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40489e+03    2.57741e+04    1.76535e+04    1.61994e+03   -4.37616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10416e+03    1.50833e+05    7.98142e+05   -4.44401e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21727e+04   -4.77867e+06    9.36630e+05   -3.84204e+06   -3.81104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.01721e+02    1.77171e+01    4.70072e-06

           Step           Time
        7120000    14240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31676e+03    2.60856e+04    1.78882e+04    1.64976e+03   -4.29184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11931e+03    1.50603e+05    7.94252e+05   -4.44247e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21112e+04   -4.77677e+06    9.37770e+05   -3.83900e+06   -3.81104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.01581e+02   -2.26416e+00    4.63097e-06

           Step           Time
        7125000    14250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61165e+03    2.56588e+04    1.75748e+04    1.61774e+03   -4.39717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23203e+03    1.50980e+05    7.96219e+05   -4.44041e+04   -5.77085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18797e+04   -4.77788e+06    9.36196e+05   -3.84168e+06   -3.81098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.01394e+02    9.64243e+00    4.70908e-06

           Step           Time
        7130000    14260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40402e+03    2.60529e+04    1.75654e+04    1.61066e+03   -4.36141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27931e+03    1.50641e+05    7.98591e+05   -4.44214e+04   -5.77239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20367e+04   -4.77699e+06    9.34818e+05   -3.84217e+06   -3.81098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.01551e+02    6.27151e+01    4.65941e-06

           Step           Time
        7135000    14270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43116e+03    2.59619e+04    1.75290e+04    1.49693e+03   -4.37574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35112e+03    1.50816e+05    8.01735e+05   -4.43702e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20972e+04   -4.77877e+06    9.36624e+05   -3.84214e+06   -3.81095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.01087e+02    9.50256e+01    4.66204e-06

           Step           Time
        7140000    14280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58635e+03    2.60310e+04    1.77669e+04    1.59172e+03   -4.33361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22077e+03    1.50528e+05    7.94957e+05   -4.44025e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20529e+04   -4.77346e+06    9.35730e+05   -3.83773e+06   -3.81089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.01380e+02   -1.60156e+00    4.78272e-06

           Step           Time
        7145000    14290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36079e+03    2.66509e+04    1.76283e+04    1.54407e+03   -4.33630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31843e+03    1.50022e+05    7.97006e+05   -4.44059e+04   -5.76581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23130e+04   -4.77171e+06    9.36344e+05   -3.83537e+06   -3.81095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.01410e+02    5.44124e+01    4.64899e-06

           Step           Time
        7150000    14300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24111e+03    2.60372e+04    1.79881e+04    1.70290e+03   -4.33629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22956e+03    1.49901e+05    7.98647e+05   -4.44562e+04   -5.77558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21255e+04   -4.78050e+06    9.33375e+05   -3.84712e+06   -3.81087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.01867e+02    4.35114e+01    4.70506e-06

           Step           Time
        7155000    14310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37386e+03    2.58072e+04    1.75166e+04    1.67551e+03   -4.26645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17213e+03    1.50154e+05    7.99847e+05   -4.44301e+04   -5.77694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21363e+04   -4.78095e+06    9.34031e+05   -3.84692e+06   -3.81085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.01630e+02    2.69060e+01    4.63131e-06

           Step           Time
        7160000    14320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43204e+03    2.64858e+04    1.76749e+04    1.57297e+03   -4.43422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08875e+03    1.49950e+05    7.96544e+05   -4.43999e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19290e+04   -4.77580e+06    9.36164e+05   -3.83964e+06   -3.81084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01356e+02   -2.64310e+00    4.72965e-06

           Step           Time
        7165000    14330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64840e+03    2.62943e+04    1.75352e+04    1.68149e+03   -4.30448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11218e+03    1.50410e+05    7.95860e+05   -4.43930e+04   -5.76582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23294e+04   -4.77264e+06    9.38073e+05   -3.83457e+06   -3.81080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.01294e+02   -1.48839e+01    4.84092e-06

           Step           Time
        7170000    14340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16905e+03    2.59059e+04    1.73140e+04    1.63237e+03   -4.33627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30382e+03    1.50616e+05    7.94802e+05   -4.43880e+04   -5.76832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20949e+04   -4.77720e+06    9.34165e+05   -3.84304e+06   -3.81079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.01248e+02   -2.64053e+00    4.70039e-06

           Step           Time
        7175000    14350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64639e+03    2.65495e+04    1.75742e+04    1.64831e+03   -4.31144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08402e+03    1.50151e+05    7.96792e+05   -4.44347e+04   -5.76842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21698e+04   -4.77455e+06    9.37035e+05   -3.83752e+06   -3.81083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.01672e+02    1.34223e+01    4.63431e-06

           Step           Time
        7180000    14360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72538e+03    2.64248e+04    1.75565e+04    1.62055e+03   -4.35260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12650e+03    1.50290e+05    7.95126e+05   -4.44457e+04   -5.76669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21148e+04   -4.77450e+06    9.38670e+05   -3.83583e+06   -3.81081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.01771e+02   -9.08482e+00    4.78856e-06

           Step           Time
        7185000    14370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45431e+03    2.60418e+04    1.75721e+04    1.56442e+03   -4.28536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35797e+03    1.50570e+05    7.98069e+05   -4.44136e+04   -5.77284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20601e+04   -4.77785e+06    9.37956e+05   -3.83990e+06   -3.81081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.01481e+02    6.04208e+01    4.77935e-06

           Step           Time
        7190000    14380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63027e+03    2.57921e+04    1.75427e+04    1.60317e+03   -4.31260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28315e+03    1.50574e+05    7.94899e+05   -4.43982e+04   -5.76629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22183e+04   -4.77445e+06    9.36554e+05   -3.83790e+06   -3.81081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.01341e+02   -1.78167e+01    4.68396e-06

           Step           Time
        7195000    14390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46799e+03    2.58755e+04    1.74463e+04    1.64107e+03   -4.25898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24600e+03    1.50627e+05    7.96029e+05   -4.44087e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22685e+04   -4.77652e+06    9.34847e+05   -3.84167e+06   -3.81073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.01436e+02   -1.45627e+01    4.72003e-06

           Step           Time
        7200000    14400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32312e+03    2.56245e+04    1.76694e+04    1.58314e+03   -4.32659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13354e+03    1.50324e+05    7.95339e+05   -4.44432e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24909e+04   -4.78107e+06    9.36017e+05   -3.84506e+06   -3.81078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.01749e+02   -1.03278e+01    4.69792e-06

           Step           Time
        7205000    14410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58978e+03    2.61520e+04    1.73354e+04    1.55302e+03   -4.35316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15879e+03    1.50681e+05    7.92736e+05   -4.44178e+04   -5.76894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21010e+04   -4.77940e+06    9.33058e+05   -3.84634e+06   -3.81069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.01518e+02   -5.58164e+01    4.65298e-06

           Step           Time
        7210000    14420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65230e+03    2.67458e+04    1.77056e+04    1.63685e+03   -4.42814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25763e+03    1.50510e+05    7.97678e+05   -4.44397e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22257e+04   -4.77295e+06    9.42101e+05   -3.83085e+06   -3.81066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14811e+02   -2.01717e+02    6.48740e+01    4.78492e-06

           Step           Time
        7215000    14430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60090e+03    2.58294e+04    1.75411e+04    1.55511e+03   -4.34178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35959e+03    1.51003e+05    7.99890e+05   -4.44207e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21316e+04   -4.77519e+06    9.34576e+05   -3.84061e+06   -3.81068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.01545e+02    5.99737e+01    4.59879e-06

           Step           Time
        7220000    14440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23551e+03    2.61284e+04    1.76533e+04    1.61000e+03   -4.44601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20843e+03    1.50417e+05    7.96712e+05   -4.44397e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21318e+04   -4.77964e+06    9.38224e+05   -3.84141e+06   -3.81066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.01717e+02    8.42361e+00    4.66695e-06

           Step           Time
        7225000    14450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57797e+03    2.61881e+04    1.76818e+04    1.61466e+03   -4.40994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16319e+03    1.50580e+05    7.95760e+05   -4.44231e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21115e+04   -4.77408e+06    9.35761e+05   -3.83832e+06   -3.81062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.01567e+02   -1.48010e-03    4.71330e-06

           Step           Time
        7230000    14460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34584e+03    2.63369e+04    1.77993e+04    1.58945e+03   -4.40456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15676e+03    1.50288e+05    7.98972e+05   -4.44593e+04   -5.77448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21597e+04   -4.77870e+06    9.37565e+05   -3.84113e+06   -3.81064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.01895e+02    6.47679e+01    4.73108e-06

           Step           Time
        7235000    14470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41106e+03    2.61347e+04    1.73539e+04    1.54090e+03   -4.27662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21670e+03    1.50647e+05    7.98633e+05   -4.44746e+04   -5.77212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17104e+04   -4.77722e+06    9.35933e+05   -3.84128e+06   -3.81058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.02034e+02    8.76537e+01    4.77612e-06

           Step           Time
        7240000    14480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73754e+03    2.60235e+04    1.76008e+04    1.56591e+03   -4.34105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17340e+03    1.50696e+05    7.95753e+05   -4.44401e+04   -5.77303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22425e+04   -4.78002e+06    9.37640e+05   -3.84238e+06   -3.81058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.01720e+02    5.99232e+00    4.77298e-06

           Step           Time
        7245000    14490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95849e+03    2.60017e+04    1.75437e+04    1.66308e+03   -4.25023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08532e+03    1.50040e+05    7.98092e+05   -4.44434e+04   -5.77024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20913e+04   -4.77546e+06    9.32946e+05   -3.84251e+06   -3.81054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11752e+02   -2.01750e+02    4.75771e+01    4.65719e-06

           Step           Time
        7250000    14500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61044e+03    2.63044e+04    1.77249e+04    1.69848e+03   -4.37598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09765e+03    1.50235e+05    7.93528e+05   -4.43874e+04   -5.76563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20519e+04   -4.77514e+06    9.36319e+05   -3.83882e+06   -3.81061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01243e+02   -3.68309e+01    4.72344e-06

           Step           Time
        7255000    14510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41710e+03    2.62517e+04    1.77268e+04    1.64090e+03   -4.41755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05443e+03    1.50561e+05    7.95072e+05   -4.43114e+04   -5.76464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24643e+04   -4.77218e+06    9.38461e+05   -3.83372e+06   -3.81057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.00556e+02   -3.84160e+01    4.64541e-06

Writing checkpoint, step 7257400 at Sun Mar 24 12:36:56 2024


           Step           Time
        7260000    14520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37384e+03    2.65307e+04    1.74973e+04    1.50951e+03   -4.30585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26712e+03    1.50727e+05    7.93076e+05   -4.43982e+04   -5.76486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23403e+04   -4.77425e+06    9.39738e+05   -3.83451e+06   -3.81057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.01341e+02    2.04570e+01    4.75793e-06

           Step           Time
        7265000    14530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28901e+03    2.63933e+04    1.78149e+04    1.63923e+03   -4.29389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06218e+03    1.50931e+05    7.98539e+05   -4.44517e+04   -5.77377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19366e+04   -4.77791e+06    9.36588e+05   -3.84132e+06   -3.81051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.01826e+02    5.99628e+01    4.73233e-06

           Step           Time
        7270000    14540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48726e+03    2.63218e+04    1.75236e+04    1.47674e+03   -4.39387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25234e+03    1.51146e+05    7.96899e+05   -4.43709e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21852e+04   -4.77273e+06    9.35036e+05   -3.83769e+06   -3.81046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.01094e+02    2.61076e+01    4.69906e-06

           Step           Time
        7275000    14550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58834e+03    2.60871e+04    1.74912e+04    1.64475e+03   -4.35327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15484e+03    1.50293e+05    7.95827e+05   -4.44267e+04   -5.76982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24554e+04   -4.77705e+06    9.36613e+05   -3.84044e+06   -3.81044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.01599e+02   -2.21219e+01    4.78024e-06

           Step           Time
        7280000    14560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24562e+03    2.60568e+04    1.75804e+04    1.63248e+03   -4.39970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03327e+03    1.50906e+05    7.98160e+05   -4.44364e+04   -5.76811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24306e+04   -4.77290e+06    9.37778e+05   -3.83512e+06   -3.81048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.01687e+02    5.92328e+01    4.72882e-06

           Step           Time
        7285000    14570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35925e+03    2.61482e+04    1.76735e+04    1.46678e+03   -4.36805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08753e+03    1.51052e+05    7.96765e+05   -4.44455e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24330e+04   -4.77646e+06    9.35286e+05   -3.84117e+06   -3.81045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01770e+02    4.43741e+01    4.62730e-06

           Step           Time
        7290000    14580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72384e+03    2.66389e+04    1.77805e+04    1.58787e+03   -4.44190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06040e+03    1.50601e+05    7.99734e+05   -4.44664e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22981e+04   -4.77533e+06    9.37469e+05   -3.83786e+06   -3.81038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.01959e+02    5.46892e+01    4.80985e-06

           Step           Time
        7295000    14590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39264e+03    2.60479e+04    1.76025e+04    1.51342e+03   -4.44249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18437e+03    1.50836e+05    7.93345e+05   -4.43471e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24496e+04   -4.77586e+06    9.32933e+05   -3.84293e+06   -3.81038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11747e+02   -2.00878e+02   -4.38188e+01    4.74493e-06

           Step           Time
        7300000    14600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78798e+03    2.62421e+04    1.75169e+04    1.61150e+03   -4.33389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99304e+03    1.49946e+05    7.98581e+05   -4.43775e+04   -5.77192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20550e+04   -4.77690e+06    9.38023e+05   -3.83887e+06   -3.81039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.01153e+02   -6.18578e+00    4.61385e-06

           Step           Time
        7305000    14610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61803e+03    2.63658e+04    1.77513e+04    1.60852e+03   -4.38143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24031e+03    1.50984e+05    7.90380e+05   -4.42689e+04   -5.75846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21436e+04   -4.77002e+06    9.37231e+05   -3.83279e+06   -3.81031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.00171e+02   -1.08249e+02    4.68094e-06

           Step           Time
        7310000    14620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48255e+03    2.64821e+04    1.78885e+04    1.65577e+03   -4.39489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13400e+03    1.50009e+05    7.96716e+05   -4.44263e+04   -5.76961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19229e+04   -4.77614e+06    9.39155e+05   -3.83698e+06   -3.81030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.01596e+02    3.63542e+00    4.65123e-06

           Step           Time
        7315000    14630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61714e+03    2.61430e+04    1.74430e+04    1.60801e+03   -4.36979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00907e+03    1.50669e+05    7.95968e+05   -4.44544e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21130e+04   -4.77943e+06    9.35113e+05   -3.84432e+06   -3.81023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.01851e+02   -5.36708e+00    4.75330e-06

           Step           Time
        7320000    14640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30883e+03    2.65192e+04    1.77129e+04    1.59315e+03   -4.38859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06448e+03    1.50100e+05    7.96090e+05   -4.44333e+04   -5.77287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23218e+04   -4.77998e+06    9.38694e+05   -3.84129e+06   -3.81022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.01659e+02   -1.69764e+01    4.63270e-06

           Step           Time
        7325000    14650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34222e+03    2.60271e+04    1.74119e+04    1.65587e+03   -4.35281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28221e+03    1.50261e+05    7.92547e+05   -4.44500e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23843e+04   -4.77736e+06    9.36523e+05   -3.84083e+06   -3.81016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.01810e+02   -3.26873e+01    4.68607e-06

           Step           Time
        7330000    14660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66656e+03    2.56419e+04    1.76740e+04    1.52006e+03   -4.27580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03152e+03    1.50310e+05    7.97309e+05   -4.44154e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20382e+04   -4.77745e+06    9.37570e+05   -3.83988e+06   -3.81018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.01497e+02   -2.39044e+00    4.80485e-06

           Step           Time
        7335000    14670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52671e+03    2.65737e+04    1.75425e+04    1.59207e+03   -4.32442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11178e+03    1.50594e+05    7.95845e+05   -4.44420e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22586e+04   -4.77665e+06    9.36591e+05   -3.84006e+06   -3.81014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.01738e+02   -2.82341e+00    4.69362e-06

           Step           Time
        7340000    14680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39334e+03    2.58776e+04    1.76592e+04    1.53821e+03   -4.39585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21268e+03    1.50917e+05    7.97048e+05   -4.43692e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20534e+04   -4.77620e+06    9.36285e+05   -3.83992e+06   -3.81015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.01079e+02    2.58777e+01    4.71924e-06

           Step           Time
        7345000    14690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45750e+03    2.64140e+04    1.76147e+04    1.56130e+03   -4.37183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23485e+03    1.50229e+05    7.94606e+05   -4.44314e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22775e+04   -4.77913e+06    9.35440e+05   -3.84369e+06   -3.81005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.01642e+02   -3.71767e+01    4.75809e-06

           Step           Time
        7350000    14700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59971e+03    2.65506e+04    1.79145e+04    1.71858e+03   -4.33570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10577e+03    1.50632e+05    7.95240e+05   -4.44270e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21830e+04   -4.77598e+06    9.37849e+05   -3.83813e+06   -3.81000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.01602e+02    1.63606e+01    4.76381e-06

           Step           Time
        7355000    14710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50002e+03    2.60579e+04    1.75249e+04    1.57321e+03   -4.35350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09625e+03    1.51469e+05    7.96331e+05   -4.43841e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22670e+04   -4.77719e+06    9.37111e+05   -3.84008e+06   -3.81006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.01213e+02    4.72523e+00    4.95575e-06

           Step           Time
        7360000    14720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51503e+03    2.57627e+04    1.74922e+04    1.67186e+03   -4.40566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02027e+03    1.51157e+05    7.96093e+05   -4.44223e+04   -5.77371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22556e+04   -4.78057e+06    9.37170e+05   -3.84340e+06   -3.81000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.01559e+02    4.89694e+00    4.84152e-06

           Step           Time
        7365000    14730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41074e+03    2.58832e+04    1.76517e+04    1.61059e+03   -4.44807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08284e+03    1.51426e+05    7.97392e+05   -4.44182e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23849e+04   -4.77599e+06    9.38157e+05   -3.83783e+06   -3.80999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.01522e+02    2.83104e+01    4.73974e-06

           Step           Time
        7370000    14740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29360e+03    2.62756e+04    1.75983e+04    1.73909e+03   -4.38879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20286e+03    1.50526e+05    7.97601e+05   -4.43587e+04   -5.77339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22602e+04   -4.77864e+06    9.37870e+05   -3.84077e+06   -3.80992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.00984e+02    5.87903e+00    4.84798e-06

           Step           Time
        7375000    14750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34864e+03    2.61704e+04    1.75955e+04    1.59210e+03   -4.26280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20174e+03    1.50545e+05    8.01052e+05   -4.44448e+04   -5.77826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19680e+04   -4.78050e+06    9.35925e+05   -3.84457e+06   -3.80999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01763e+02    7.78806e+01    4.66943e-06

           Step           Time
        7380000    14760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51163e+03    2.62616e+04    1.76971e+04    1.63649e+03   -4.37736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17221e+03    1.50517e+05    7.97042e+05   -4.43728e+04   -5.76828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21908e+04   -4.77400e+06    9.38419e+05   -3.83558e+06   -3.80992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.01111e+02    2.57077e+00    4.66386e-06

           Step           Time
        7385000    14770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42408e+03    2.62211e+04    1.74418e+04    1.57879e+03   -4.29530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11281e+03    1.50368e+05    7.97823e+05   -4.44098e+04   -5.77303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19921e+04   -4.77877e+06    9.37304e+05   -3.84147e+06   -3.80990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.01446e+02   -1.12711e+01    4.56730e-06

           Step           Time
        7390000    14780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32830e+03    2.61518e+04    1.74839e+04    1.63691e+03   -4.18641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16956e+03    1.50921e+05    7.90849e+05   -4.43816e+04   -5.76242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20264e+04   -4.77442e+06    9.35374e+05   -3.83904e+06   -3.80987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.01191e+02   -7.52204e+01    4.65277e-06

           Step           Time
        7395000    14790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35129e+03    2.61336e+04    1.76762e+04    1.55738e+03   -4.29879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07901e+03    1.50830e+05    7.97966e+05   -4.43821e+04   -5.77224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19641e+04   -4.77736e+06    9.36861e+05   -3.84050e+06   -3.80983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.01195e+02    8.04800e+00    4.61690e-06

           Step           Time
        7400000    14800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54338e+03    2.65322e+04    1.78127e+04    1.61971e+03   -4.20065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23178e+03    1.50179e+05    7.96585e+05   -4.43893e+04   -5.76526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23269e+04   -4.77102e+06    9.38062e+05   -3.83295e+06   -3.80983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.01260e+02    2.60658e+01    4.78190e-06

           Step           Time
        7405000    14810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58368e+03    2.66097e+04    1.77786e+04    1.50670e+03   -4.30797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12594e+03    1.51250e+05    7.95722e+05   -4.44129e+04   -5.76709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25190e+04   -4.77272e+06    9.37656e+05   -3.83506e+06   -3.80975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.01474e+02    3.15579e+01    4.73631e-06

           Step           Time
        7410000    14820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35725e+03    2.57978e+04    1.80169e+04    1.59394e+03   -4.33988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37394e+03    1.50277e+05    7.99450e+05   -4.43691e+04   -5.77465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23130e+04   -4.77818e+06    9.38531e+05   -3.83965e+06   -3.80982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.01077e+02    4.50580e+01    4.75264e-06

           Step           Time
        7415000    14830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38548e+03    2.59872e+04    1.76976e+04    1.60735e+03   -4.29091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16517e+03    1.50778e+05    7.97364e+05   -4.43594e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22345e+04   -4.77760e+06    9.34365e+05   -3.84324e+06   -3.80973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.00990e+02   -1.59844e+01    4.82612e-06

           Step           Time
        7420000    14840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34155e+03    2.58078e+04    1.78368e+04    1.70097e+03   -4.33393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19124e+03    1.50298e+05    7.99775e+05   -4.44667e+04   -5.77466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20521e+04   -4.77846e+06    9.37281e+05   -3.84118e+06   -3.80977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01962e+02    7.81747e+01    4.84777e-06

           Step           Time
        7425000    14850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53970e+03    2.65479e+04    1.77027e+04    1.75296e+03   -4.44268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15592e+03    1.50710e+05    7.95408e+05   -4.43878e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23425e+04   -4.77394e+06    9.38445e+05   -3.83549e+06   -3.80969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.01247e+02   -1.36794e+01    4.68066e-06

           Step           Time
        7430000    14860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40041e+03    2.61604e+04    1.76892e+04    1.64294e+03   -4.27870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20679e+03    1.50542e+05    7.91929e+05   -4.44231e+04   -5.76387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23110e+04   -4.77469e+06    9.37664e+05   -3.83703e+06   -3.80970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.01567e+02   -3.50720e+01    4.67785e-06

           Step           Time
        7435000    14870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35420e+03    2.60399e+04    1.80552e+04    1.66308e+03   -4.17600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11647e+03    1.50719e+05    8.02134e+05   -4.44173e+04   -5.77544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21905e+04   -4.77576e+06    9.39320e+05   -3.83644e+06   -3.80967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.01514e+02    9.48437e+01    4.75369e-06

           Step           Time
        7440000    14880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84428e+03    2.58342e+04    1.75237e+04    1.74268e+03   -4.23787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07323e+03    1.50401e+05    7.95334e+05   -4.44882e+04   -5.77206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23616e+04   -4.77967e+06    9.37225e+05   -3.84244e+06   -3.80962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.02157e+02   -3.82767e+01    4.68776e-06

           Step           Time
        7445000    14890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91536e+03    2.60586e+04    1.76873e+04    1.66913e+03   -4.33962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05308e+03    1.50491e+05    7.98394e+05   -4.43920e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21235e+04   -4.77415e+06    9.39275e+05   -3.83487e+06   -3.80961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13867e+02   -2.01284e+02    1.11926e+01    4.77848e-06

           Step           Time
        7450000    14900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82161e+03    2.58529e+04    1.76319e+04    1.69955e+03   -4.40639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15546e+03    1.50023e+05    7.97470e+05   -4.43815e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24589e+04   -4.77605e+06    9.35418e+05   -3.84063e+06   -3.80952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.01189e+02   -2.86886e+01    4.70695e-06

Writing checkpoint, step 7451300 at Sun Mar 24 12:51:56 2024


           Step           Time
        7455000    14910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35101e+03    2.61628e+04    1.74963e+04    1.54480e+03   -4.35199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05235e+03    1.50593e+05    8.01241e+05   -4.44147e+04   -5.77473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18100e+04   -4.77725e+06    9.37483e+05   -3.83976e+06   -3.80961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01491e+02    8.40733e+01    4.78906e-06

           Step           Time
        7460000    14920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49951e+03    2.56880e+04    1.75126e+04    1.55038e+03   -4.30927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09808e+03    1.50335e+05    7.94719e+05   -4.44403e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22512e+04   -4.77655e+06    9.36843e+05   -3.83971e+06   -3.80960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.01722e+02   -7.81203e+00    4.68888e-06

           Step           Time
        7465000    14930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54842e+03    2.62002e+04    1.77819e+04    1.53874e+03   -4.35795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06376e+03    1.50560e+05    7.97844e+05   -4.44318e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20173e+04   -4.77496e+06    9.36560e+05   -3.83840e+06   -3.80956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01645e+02    2.87747e+01    4.67134e-06

           Step           Time
        7470000    14940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74963e+03    2.58733e+04    1.75317e+04    1.54141e+03   -4.44534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06641e+03    1.50474e+05    7.94680e+05   -4.43987e+04   -5.76936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24278e+04   -4.77786e+06    9.33099e+05   -3.84476e+06   -3.80949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11803e+02   -2.01346e+02   -5.99923e+01    4.69125e-06

           Step           Time
        7475000    14950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40549e+03    2.53764e+04    1.77355e+04    1.56517e+03   -4.33685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25881e+03    1.50715e+05    7.98167e+05   -4.43947e+04   -5.77266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21346e+04   -4.77804e+06    9.40132e+05   -3.83790e+06   -3.80955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14153e+02   -2.01309e+02    1.49026e+01    4.72223e-06

           Step           Time
        7480000    14960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41635e+03    2.63681e+04    1.76541e+04    1.60236e+03   -4.37692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22368e+03    1.49983e+05    7.96484e+05   -4.43936e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23025e+04   -4.77370e+06    9.37802e+05   -3.83590e+06   -3.80954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.01299e+02    2.06186e+01    4.72769e-06

           Step           Time
        7485000    14970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37334e+03    2.59522e+04    1.75438e+04    1.55973e+03   -4.33582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19202e+03    1.50276e+05    7.98804e+05   -4.44077e+04   -5.77057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20691e+04   -4.77555e+06    9.33695e+05   -3.84185e+06   -3.80950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.01427e+02    3.34360e+01    4.63311e-06

           Step           Time
        7490000    14980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48130e+03    2.62811e+04    1.77294e+04    1.59831e+03   -4.28958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15060e+03    1.50085e+05    7.98383e+05   -4.44232e+04   -5.77302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25371e+04   -4.77749e+06    9.37804e+05   -3.83968e+06   -3.80945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.01568e+02    2.36244e+01    4.66261e-06

           Step           Time
        7495000    14990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42694e+03    2.60618e+04    1.76312e+04    1.69567e+03   -4.42515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19572e+03    1.50492e+05    7.96156e+05   -4.44124e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22354e+04   -4.77648e+06    9.37276e+05   -3.83921e+06   -3.80939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.01469e+02    1.88329e+01    4.71210e-06

           Step           Time
        7500000    15000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51571e+03    2.58589e+04    1.75307e+04    1.63484e+03   -4.28860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17519e+03    1.50663e+05    7.94422e+05   -4.43523e+04   -5.76509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24453e+04   -4.77349e+06    9.35720e+05   -3.83777e+06   -3.80939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.00925e+02   -1.67807e+01    4.73324e-06

           Step           Time
        7505000    15010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32423e+03    2.62183e+04    1.77253e+04    1.48611e+03   -4.46366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21957e+03    1.49866e+05    7.99804e+05   -4.44268e+04   -5.77504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21898e+04   -4.77910e+06    9.33755e+05   -3.84534e+06   -3.80940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12022e+02   -2.01600e+02    4.25400e+01    4.66071e-06

           Step           Time
        7510000    15020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58111e+03    2.57432e+04    1.74117e+04    1.61442e+03   -4.40691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13395e+03    1.50805e+05    7.93910e+05   -4.44569e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23592e+04   -4.77574e+06    9.37488e+05   -3.83825e+06   -3.80942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.01873e+02   -1.08741e+01    4.85756e-06

           Step           Time
        7515000    15030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74393e+03    2.63127e+04    1.78600e+04    1.65907e+03   -4.32175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29525e+03    1.50446e+05    7.98960e+05   -4.43703e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23405e+04   -4.77427e+06    9.36877e+05   -3.83740e+06   -3.80938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.01088e+02    2.67700e+01    4.70910e-06

           Step           Time
        7520000    15040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45551e+03    2.60297e+04    1.77111e+04    1.66264e+03   -4.42207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18661e+03    1.50605e+05    7.98535e+05   -4.44172e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24458e+04   -4.77606e+06    9.38443e+05   -3.83762e+06   -3.80934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.01513e+02    3.56523e+01    4.79085e-06

           Step           Time
        7525000    15050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83731e+03    2.59685e+04    1.75832e+04    1.66038e+03   -4.31635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18699e+03    1.50427e+05    7.93387e+05   -4.44295e+04   -5.76814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23637e+04   -4.77748e+06    9.35913e+05   -3.84156e+06   -3.80930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.01624e+02   -7.10042e+01    4.55046e-06

           Step           Time
        7530000    15060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76885e+03    2.61686e+04    1.74658e+04    1.49484e+03   -4.36252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96871e+03    1.50378e+05    7.98390e+05   -4.44222e+04   -5.76956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22026e+04   -4.77450e+06    9.34937e+05   -3.83957e+06   -3.80925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.01559e+02    6.23282e+00    4.73261e-06

           Step           Time
        7535000    15070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51684e+03    2.62355e+04    1.75926e+04    1.60837e+03   -4.16195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13498e+03    1.50816e+05    7.92202e+05   -4.43876e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23825e+04   -4.77609e+06    9.36360e+05   -3.83973e+06   -3.80923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.01245e+02   -6.36356e+01    4.70564e-06

           Step           Time
        7540000    15080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47938e+03    2.62470e+04    1.77401e+04    1.61808e+03   -4.31340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17131e+03    1.50638e+05    7.98144e+05   -4.44101e+04   -5.76942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20810e+04   -4.77403e+06    9.38768e+05   -3.83526e+06   -3.80927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01449e+02    4.42964e+01    4.76188e-06

           Step           Time
        7545000    15090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55841e+03    2.57044e+04    1.75626e+04    1.53208e+03   -4.26401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05471e+03    1.51093e+05    7.93822e+05   -4.43764e+04   -5.76496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23639e+04   -4.77391e+06    9.33760e+05   -3.84015e+06   -3.80923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.01143e+02   -5.61219e+01    4.58357e-06

           Step           Time
        7550000    15100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34837e+03    2.58657e+04    1.74302e+04    1.62351e+03   -4.40945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19019e+03    1.50683e+05    7.96415e+05   -4.44338e+04   -5.77109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21506e+04   -4.77822e+06    9.31185e+05   -3.84704e+06   -3.80920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.01663e+02   -3.47960e+01    4.63147e-06

           Step           Time
        7555000    15110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33059e+03    2.64738e+04    1.76130e+04    1.52126e+03   -4.25729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04812e+03    1.50343e+05    7.95496e+05   -4.44364e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21045e+04   -4.77605e+06    9.36213e+05   -3.83984e+06   -3.80918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.01687e+02   -7.30048e+00    4.75403e-06

           Step           Time
        7560000    15120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51931e+03    2.66039e+04    1.75012e+04    1.63765e+03   -4.32160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20779e+03    1.50453e+05    7.98862e+05   -4.43445e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20795e+04   -4.77615e+06    9.37649e+05   -3.83850e+06   -3.80919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.00855e+02    2.26162e+01    4.67484e-06

           Step           Time
        7565000    15130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52318e+03    2.62975e+04    1.75919e+04    1.72452e+03   -4.44692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13700e+03    1.50707e+05    8.01655e+05   -4.44501e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21377e+04   -4.77719e+06    9.37507e+05   -3.83968e+06   -3.80915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.01811e+02    1.02394e+02    4.70570e-06

           Step           Time
        7570000    15140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65336e+03    2.61957e+04    1.74474e+04    1.51024e+03   -4.37540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14176e+03    1.50613e+05    7.92595e+05   -4.44079e+04   -5.76383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21165e+04   -4.77434e+06    9.36637e+05   -3.83770e+06   -3.80910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.01429e+02   -7.82113e+01    4.79941e-06

           Step           Time
        7575000    15150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52811e+03    2.67041e+04    1.76272e+04    1.61975e+03   -4.26894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11167e+03    1.50514e+05    7.95750e+05   -4.44104e+04   -5.76752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21504e+04   -4.77419e+06    9.33496e+05   -3.84069e+06   -3.80910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11936e+02   -2.01452e+02   -9.92734e+00    4.65178e-06

           Step           Time
        7580000    15160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36988e+03    2.60623e+04    1.75625e+04    1.50107e+03   -4.25515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13574e+03    1.50577e+05    7.91369e+05   -4.44532e+04   -5.76539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21188e+04   -4.77740e+06    9.37831e+05   -3.83957e+06   -3.80915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.01839e+02   -4.66295e+01    4.53866e-06

           Step           Time
        7585000    15170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40431e+03    2.57227e+04    1.74793e+04    1.59516e+03   -4.26478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27522e+03    1.50680e+05    7.99977e+05   -4.44380e+04   -5.77928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22373e+04   -4.78261e+06    9.38090e+05   -3.84452e+06   -3.80909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.01702e+02    5.39019e+01    4.66816e-06

           Step           Time
        7590000    15180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37371e+03    2.59999e+04    1.76050e+04    1.53088e+03   -4.34322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20524e+03    1.50958e+05    7.92741e+05   -4.43689e+04   -5.76453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24357e+04   -4.77439e+06    9.36457e+05   -3.83794e+06   -3.80911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.01076e+02   -4.42006e+01    4.74225e-06

           Step           Time
        7595000    15190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43925e+03    2.64685e+04    1.76660e+04    1.61922e+03   -4.32154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19124e+03    1.50938e+05    7.95928e+05   -4.43404e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22259e+04   -4.77624e+06    9.38746e+05   -3.83749e+06   -3.80908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.00818e+02   -7.20592e+00    4.63937e-06

           Step           Time
        7600000    15200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40424e+03    2.59823e+04    1.76693e+04    1.69054e+03   -4.22783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06197e+03    1.50380e+05    7.98275e+05   -4.43571e+04   -5.77064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25642e+04   -4.77519e+06    9.39509e+05   -3.83568e+06   -3.80912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.00969e+02   -6.35664e+00    4.73343e-06

           Step           Time
        7605000    15210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58517e+03    2.57817e+04    1.79061e+04    1.55268e+03   -4.34476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10596e+03    1.50658e+05    7.95130e+05   -4.43928e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20600e+04   -4.77775e+06    9.38193e+05   -3.83956e+06   -3.80907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.01292e+02   -2.96988e+01    4.64193e-06

           Step           Time
        7610000    15220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40696e+03    2.63866e+04    1.75423e+04    1.53946e+03   -4.26633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05954e+03    1.50223e+05    7.96992e+05   -4.44421e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22080e+04   -4.77645e+06    9.35004e+05   -3.84145e+06   -3.80904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.01739e+02    6.98854e+00    4.60543e-06

           Step           Time
        7615000    15230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56188e+03    2.64061e+04    1.75042e+04    1.59122e+03   -4.26475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18105e+03    1.50347e+05    7.99244e+05   -4.44666e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19877e+04   -4.77607e+06    9.36998e+05   -3.83908e+06   -3.80899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01961e+02    7.29529e+01    4.57900e-06

           Step           Time
        7620000    15240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57069e+03    2.59588e+04    1.75823e+04    1.67610e+03   -4.31514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25672e+03    1.50469e+05    7.95942e+05   -4.44224e+04   -5.76930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19173e+04   -4.77666e+06    9.37422e+05   -3.83924e+06   -3.80895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.01560e+02   -7.87384e-01    4.61254e-06

           Step           Time
        7625000    15250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48638e+03    2.63012e+04    1.77114e+04    1.48013e+03   -4.42614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16335e+03    1.50507e+05    7.92457e+05   -4.43449e+04   -5.76099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20365e+04   -4.77162e+06    9.37347e+05   -3.83427e+06   -3.80900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.00858e+02   -5.72672e+01    4.78718e-06

           Step           Time
        7630000    15260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16809e+03    2.61483e+04    1.76824e+04    1.57841e+03   -4.22143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05140e+03    1.50554e+05    8.02657e+05   -4.44831e+04   -5.77938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20870e+04   -4.78015e+06    9.36989e+05   -3.84316e+06   -3.80893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.02111e+02    1.01827e+02    4.67181e-06

           Step           Time
        7635000    15270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36133e+03    2.59686e+04    1.75785e+04    1.60033e+03   -4.24658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12922e+03    1.50310e+05    7.98905e+05   -4.43566e+04   -5.77195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20909e+04   -4.77661e+06    9.35980e+05   -3.84063e+06   -3.80890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.00964e+02    2.09215e+01    4.58006e-06

           Step           Time
        7640000    15280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53509e+03    2.61740e+04    1.74930e+04    1.68782e+03   -4.26572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14092e+03    1.50448e+05    7.92874e+05   -4.44083e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20358e+04   -4.78039e+06    9.36851e+05   -3.84354e+06   -3.80891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.01432e+02   -7.32515e+01    4.79181e-06

Writing checkpoint, step 7643700 at Sun Mar 24 13:06:56 2024


           Step           Time
        7645000    15290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48675e+03    2.57307e+04    1.77460e+04    1.63292e+03   -4.28958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17981e+03    1.50516e+05    7.97295e+05   -4.44362e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22124e+04   -4.77436e+06    9.37647e+05   -3.83671e+06   -3.80891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.01685e+02    3.64972e+01    4.68906e-06

           Step           Time
        7650000    15300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53146e+03    2.62889e+04    1.76460e+04    1.62519e+03   -4.35304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06319e+03    1.50243e+05    7.98468e+05   -4.44081e+04   -5.77240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22782e+04   -4.77702e+06    9.34596e+05   -3.84242e+06   -3.80877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.01430e+02    2.82029e+01    4.60299e-06

           Step           Time
        7655000    15310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33250e+03    2.59817e+04    1.76318e+04    1.57862e+03   -4.27883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20295e+03    1.50850e+05    7.99064e+05   -4.43883e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22100e+04   -4.77566e+06    9.39080e+05   -3.83658e+06   -3.80884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.01252e+02    5.36393e+01    4.82573e-06

           Step           Time
        7660000    15320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55469e+03    2.56572e+04    1.76864e+04    1.57971e+03   -4.33731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22858e+03    1.50748e+05    7.94532e+05   -4.45449e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21323e+04   -4.78277e+06    9.34816e+05   -3.84795e+06   -3.80877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.02672e+02   -1.23809e+01    4.57077e-06

           Step           Time
        7665000    15330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57363e+03    2.66614e+04    1.75380e+04    1.60667e+03   -4.39454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16380e+03    1.50057e+05    7.96341e+05   -4.44867e+04   -5.77209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22402e+04   -4.77879e+06    9.36663e+05   -3.84213e+06   -3.80880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.02144e+02    2.69543e+00    4.81412e-06

           Step           Time
        7670000    15340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49368e+03    2.58372e+04    1.76141e+04    1.66280e+03   -4.35912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16571e+03    1.50765e+05    7.93376e+05   -4.44257e+04   -5.76592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19517e+04   -4.77584e+06    9.39308e+05   -3.83653e+06   -3.80878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13878e+02   -2.01590e+02   -2.06282e+01    4.71620e-06

           Step           Time
        7675000    15350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45808e+03    2.63505e+04    1.75431e+04    1.59239e+03   -4.40771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13165e+03    1.50860e+05    7.94218e+05   -4.44569e+04   -5.76564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21986e+04   -4.77416e+06    9.39660e+05   -3.83450e+06   -3.80872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.01873e+02   -3.52196e+00    4.75741e-06

           Step           Time
        7680000    15360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43383e+03    2.58932e+04    1.77142e+04    1.48563e+03   -4.39206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17029e+03    1.50439e+05    7.97555e+05   -4.43874e+04   -5.77209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21099e+04   -4.77806e+06    9.35208e+05   -3.84286e+06   -3.80869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.01243e+02   -7.36754e+00    4.80919e-06

           Step           Time
        7685000    15370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96889e+03    2.63565e+04    1.76031e+04    1.63752e+03   -4.30244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17885e+03    1.49893e+05    7.96402e+05   -4.43925e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19239e+04   -4.77731e+06    9.39284e+05   -3.83803e+06   -3.80871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.01289e+02    2.50130e+01    4.66077e-06

           Step           Time
        7690000    15380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32556e+03    2.61549e+04    1.75067e+04    1.56841e+03   -4.23588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17039e+03    1.50637e+05    7.93430e+05   -4.43932e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19305e+04   -4.77729e+06    9.37397e+05   -3.83990e+06   -3.80866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01296e+02   -5.75795e+01    4.86023e-06

           Step           Time
        7695000    15390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41624e+03    2.57978e+04    1.76323e+04    1.62879e+03   -4.17025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13608e+03    1.49783e+05    7.98463e+05   -4.44308e+04   -5.77310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21794e+04   -4.77866e+06    9.36555e+05   -3.84211e+06   -3.80864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.01637e+02    3.78562e+01    4.70348e-06

           Step           Time
        7700000    15400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86739e+03    2.58744e+04    1.75213e+04    1.53134e+03   -4.29456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01779e+03    1.50778e+05    7.95070e+05   -4.43595e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22856e+04   -4.77974e+06    9.38957e+05   -3.84079e+06   -3.80858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.00990e+02   -9.55033e+01    4.79144e-06

           Step           Time
        7705000    15410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45676e+03    2.59472e+04    1.77997e+04    1.59231e+03   -4.37087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15438e+03    1.50389e+05    7.94648e+05   -4.43723e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24078e+04   -4.77789e+06    9.37780e+05   -3.84011e+06   -3.80860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.01106e+02   -6.30489e+01    4.79936e-06

           Step           Time
        7710000    15420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53640e+03    2.61668e+04    1.76650e+04    1.60424e+03   -4.34075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99566e+03    1.50427e+05    7.97947e+05   -4.44016e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20698e+04   -4.77953e+06    9.36691e+05   -3.84284e+06   -3.80854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.01372e+02   -6.88118e+00    4.71528e-06

           Step           Time
        7715000    15430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46866e+03    2.62185e+04    1.75944e+04    1.57314e+03   -4.32800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02423e+03    1.50556e+05    7.99504e+05   -4.44262e+04   -5.77187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21544e+04   -4.77553e+06    9.37068e+05   -3.83846e+06   -3.80852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.01594e+02    5.62286e+01    4.88479e-06

           Step           Time
        7720000    15440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49816e+03    2.59427e+04    1.75496e+04    1.57877e+03   -4.24300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21235e+03    1.50362e+05    7.99270e+05   -4.43907e+04   -5.77388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19850e+04   -4.77812e+06    9.36611e+05   -3.84151e+06   -3.80847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.01273e+02    4.24652e+01    4.63746e-06

           Step           Time
        7725000    15450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54347e+03    2.59592e+04    1.75655e+04    1.56400e+03   -4.23936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01104e+03    1.49789e+05    7.96072e+05   -4.44511e+04   -5.77252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19171e+04   -4.78079e+06    9.35659e+05   -3.84514e+06   -3.80848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.01821e+02   -4.48793e+01    4.68959e-06

           Step           Time
        7730000    15460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13724e+03    2.57508e+04    1.75520e+04    1.66276e+03   -4.29885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03111e+03    1.50153e+05    7.96184e+05   -4.44045e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22588e+04   -4.77911e+06    9.37576e+05   -3.84153e+06   -3.80849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.01398e+02   -1.23679e+01    4.64838e-06

           Step           Time
        7735000    15470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77808e+03    2.63091e+04    1.76491e+04    1.66679e+03   -4.46796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12251e+03    1.50959e+05    7.97133e+05   -4.44190e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23229e+04   -4.77465e+06    9.34604e+05   -3.84004e+06   -3.80835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.01529e+02   -1.44943e+01    4.55744e-06

           Step           Time
        7740000    15480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49588e+03    2.58565e+04    1.77467e+04    1.68033e+03   -4.33584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25278e+03    1.50373e+05    7.90136e+05   -4.44201e+04   -5.76301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21492e+04   -4.77608e+06    9.34921e+05   -3.84116e+06   -3.80839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.01540e+02   -7.62348e+01    4.68061e-06

           Step           Time
        7745000    15490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72690e+03    2.63370e+04    1.76714e+04    1.64990e+03   -4.27958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14268e+03    1.50023e+05    7.96351e+05   -4.44304e+04   -5.76635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24510e+04   -4.77271e+06    9.37633e+05   -3.83507e+06   -3.80828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.01632e+02    1.74969e+01    4.77853e-06

           Step           Time
        7750000    15500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54837e+03    2.59109e+04    1.77790e+04    1.60935e+03   -4.29927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28571e+03    1.50478e+05    7.95068e+05   -4.43563e+04   -5.76923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20697e+04   -4.77714e+06    9.36443e+05   -3.84070e+06   -3.80831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.00961e+02   -3.74979e+01    4.87612e-06

           Step           Time
        7755000    15510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57106e+03    2.57844e+04    1.75304e+04    1.44664e+03   -4.37196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16887e+03    1.50285e+05    7.99282e+05   -4.44178e+04   -5.77441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20140e+04   -4.77912e+06    9.34702e+05   -3.84442e+06   -3.80827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.01519e+02    3.01664e+01    4.77304e-06

           Step           Time
        7760000    15520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11483e+03    2.61513e+04    1.75827e+04    1.52143e+03   -4.35817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20883e+03    1.49914e+05    7.95038e+05   -4.43998e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21334e+04   -4.77820e+06    9.38592e+05   -3.83961e+06   -3.80827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.01356e+02   -8.87454e+00    4.94448e-06

           Step           Time
        7765000    15530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59795e+03    2.65427e+04    1.75358e+04    1.60989e+03   -4.37519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03417e+03    1.49601e+05    7.96480e+05   -4.43843e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19875e+04   -4.77506e+06    9.37676e+05   -3.83738e+06   -3.80818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.01215e+02   -2.40106e+01    4.69538e-06

           Step           Time
        7770000    15540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58419e+03    2.63043e+04    1.77200e+04    1.52434e+03   -4.39275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22279e+03    1.50540e+05    7.98798e+05   -4.43868e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22022e+04   -4.77445e+06    9.36177e+05   -3.83827e+06   -3.80816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.01238e+02    4.62747e+01    4.68020e-06

           Step           Time
        7775000    15550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48546e+03    2.59663e+04    1.78188e+04    1.64193e+03   -4.37428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24526e+03    1.50912e+05    8.01191e+05   -4.44574e+04   -5.77743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19051e+04   -4.77909e+06    9.40038e+05   -3.83905e+06   -3.80816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14122e+02   -2.01878e+02    7.06894e+01    4.68845e-06

           Step           Time
        7780000    15560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48399e+03    2.63531e+04    1.76465e+04    1.59400e+03   -4.36558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97672e+03    1.50246e+05    7.94480e+05   -4.43921e+04   -5.76455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22708e+04   -4.77325e+06    9.34866e+05   -3.83839e+06   -3.80817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.01286e+02   -2.47610e+01    4.64732e-06

           Step           Time
        7785000    15570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50603e+03    2.56510e+04    1.77836e+04    1.61702e+03   -4.42474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26353e+03    1.50422e+05    7.96469e+05   -4.43688e+04   -5.77144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21748e+04   -4.77834e+06    9.36900e+05   -3.84144e+06   -3.80818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.01075e+02   -1.66090e+01    4.88605e-06

           Step           Time
        7790000    15580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28775e+03    2.64161e+04    1.74657e+04    1.50769e+03   -4.21405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16681e+03    1.51060e+05    7.96695e+05   -4.44365e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25023e+04   -4.77793e+06    9.37288e+05   -3.84065e+06   -3.80811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01688e+02    2.36023e+00    4.72328e-06

           Step           Time
        7795000    15590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58931e+03    2.62726e+04    1.76340e+04    1.64091e+03   -4.39408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16136e+03    1.50218e+05    7.91919e+05   -4.44044e+04   -5.76245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19588e+04   -4.77385e+06    9.37974e+05   -3.83588e+06   -3.80815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.01397e+02   -7.91355e+01    4.92269e-06

           Step           Time
        7800000    15600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64878e+03    2.60680e+04    1.76730e+04    1.65082e+03   -4.22031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18491e+03    1.50262e+05    7.95858e+05   -4.44254e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24102e+04   -4.77218e+06    9.38070e+05   -3.83411e+06   -3.80807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.01587e+02    2.69552e+01    4.77664e-06

           Step           Time
        7805000    15610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55363e+03    2.61099e+04    1.76077e+04    1.58467e+03   -4.35325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07640e+03    1.50467e+05    7.99425e+05   -4.44557e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18986e+04   -4.77754e+06    9.32909e+05   -3.84463e+06   -3.80799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.01862e+02    6.12960e+01    4.81649e-06

           Step           Time
        7810000    15620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40607e+03    2.62612e+04    1.78035e+04    1.67457e+03   -4.40119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31250e+03    1.50388e+05    7.95750e+05   -4.43640e+04   -5.76872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22499e+04   -4.77564e+06    9.38766e+05   -3.83688e+06   -3.80806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01031e+02   -2.39854e+01    4.75186e-06

           Step           Time
        7815000    15630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33677e+03    2.59606e+04    1.76902e+04    1.56877e+03   -4.32028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12123e+03    1.50657e+05    7.96332e+05   -4.44143e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23280e+04   -4.77682e+06    9.33784e+05   -3.84304e+06   -3.80798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.01487e+02   -5.62547e+00    4.59884e-06

           Step           Time
        7820000    15640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48510e+03    2.58199e+04    1.77127e+04    1.62606e+03   -4.42198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12408e+03    1.50702e+05    7.91833e+05   -4.43626e+04   -5.76240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22871e+04   -4.77359e+06    9.38202e+05   -3.83539e+06   -3.80806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.01019e+02   -6.45942e+01    4.64276e-06

           Step           Time
        7825000    15650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31309e+03    2.62586e+04    1.74617e+04    1.54455e+03   -4.36992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17580e+03    1.50809e+05    7.98791e+05   -4.44082e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23435e+04   -4.77914e+06    9.37168e+05   -3.84197e+06   -3.80798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.01431e+02    3.05308e+01    4.79616e-06

           Step           Time
        7830000    15660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25811e+03    2.62061e+04    1.77605e+04    1.58149e+03   -4.41676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12154e+03    1.50871e+05    7.96432e+05   -4.44117e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20431e+04   -4.77326e+06    9.36233e+05   -3.83703e+06   -3.80799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.01463e+02    2.80656e+01    4.80138e-06

Writing checkpoint, step 7834200 at Sun Mar 24 13:21:56 2024


           Step           Time
        7835000    15670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52115e+03    2.57295e+04    1.77184e+04    1.64227e+03   -4.29073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28210e+03    1.50346e+05    7.95274e+05   -4.43945e+04   -5.76771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20183e+04   -4.77586e+06    9.37699e+05   -3.83816e+06   -3.80797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.01307e+02    1.90969e+01    4.82565e-06

           Step           Time
        7840000    15680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62923e+03    2.57971e+04    1.76981e+04    1.69623e+03   -4.45524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12457e+03    1.50000e+05    7.98534e+05   -4.44257e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23228e+04   -4.77483e+06    9.38611e+05   -3.83622e+06   -3.80803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.01590e+02    5.10646e+01    4.80321e-06

           Step           Time
        7845000    15690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33387e+03    2.60922e+04    1.76952e+04    1.63028e+03   -4.44663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20426e+03    1.50405e+05    7.99628e+05   -4.44464e+04   -5.77413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18289e+04   -4.77821e+06    9.35744e+05   -3.84246e+06   -3.80795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.01778e+02    1.15561e+01    4.87216e-06

           Step           Time
        7850000    15700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31153e+03    2.60485e+04    1.76282e+04    1.60498e+03   -4.40272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17281e+03    1.50251e+05    7.95592e+05   -4.44227e+04   -5.77199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22067e+04   -4.78000e+06    9.34758e+05   -3.84524e+06   -3.80789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01563e+02   -7.40302e+00    4.82689e-06

           Step           Time
        7855000    15710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51683e+03    2.65549e+04    1.78195e+04    1.64013e+03   -4.40896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15209e+03    1.50499e+05    7.98726e+05   -4.44260e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21683e+04   -4.77309e+06    9.36942e+05   -3.83615e+06   -3.80780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.01593e+02    5.18640e+01    4.88797e-06

           Step           Time
        7860000    15720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.97402e+03    2.61955e+04    1.76297e+04    1.51136e+03   -4.40004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02980e+03    1.50118e+05    7.96241e+05   -4.43074e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20151e+04   -4.77816e+06    9.38040e+05   -3.84012e+06   -3.80781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.00519e+02   -4.79355e+01    4.73295e-06

           Step           Time
        7865000    15730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49993e+03    2.64645e+04    1.74303e+04    1.52478e+03   -4.35671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15013e+03    1.49996e+05    7.95183e+05   -4.43687e+04   -5.76525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21738e+04   -4.77355e+06    9.37617e+05   -3.83594e+06   -3.80779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.01074e+02   -3.38118e+00    4.76894e-06

           Step           Time
        7870000    15740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20616e+03    2.60818e+04    1.76609e+04    1.55823e+03   -4.39343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99927e+03    1.50669e+05    7.96280e+05   -4.44245e+04   -5.77565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20832e+04   -4.78293e+06    9.36625e+05   -3.84630e+06   -3.80775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.01579e+02   -6.95519e+01    4.85721e-06

           Step           Time
        7875000    15750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61772e+03    2.64397e+04    1.76647e+04    1.62638e+03   -4.26199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12525e+03    1.49529e+05    7.96011e+05   -4.44307e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20060e+04   -4.77457e+06    9.35295e+05   -3.83927e+06   -3.80772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.01635e+02   -1.98775e+01    4.83111e-06

           Step           Time
        7880000    15760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53020e+03    2.58667e+04    1.77392e+04    1.60929e+03   -4.43920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11269e+03    1.50175e+05    7.96142e+05   -4.43931e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22331e+04   -4.77587e+06    9.35813e+05   -3.84006e+06   -3.80770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.01294e+02   -5.07683e+00    4.74582e-06

           Step           Time
        7885000    15770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74660e+03    2.62184e+04    1.78213e+04    1.59483e+03   -4.29613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05534e+03    1.50092e+05    7.92872e+05   -4.43587e+04   -5.76341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21785e+04   -4.77348e+06    9.37918e+05   -3.83556e+06   -3.80770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.00983e+02   -8.45388e+01    4.76858e-06

           Step           Time
        7890000    15780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59002e+03    2.64040e+04    1.75524e+04    1.48841e+03   -4.36673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02068e+03    1.49950e+05    7.99762e+05   -4.43650e+04   -5.76961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20090e+04   -4.77356e+06    9.33478e+05   -3.84009e+06   -3.80762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11930e+02   -2.01041e+02    7.60545e+01    4.76951e-06

           Step           Time
        7895000    15790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31907e+03    2.65838e+04    1.75154e+04    1.58686e+03   -4.32756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15016e+03    1.50304e+05    7.94981e+05   -4.44071e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21066e+04   -4.77650e+06    9.38906e+05   -3.83759e+06   -3.80768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.01421e+02   -8.35248e+00    4.85053e-06

           Step           Time
        7900000    15800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74446e+03    2.58425e+04    1.75122e+04    1.57144e+03   -4.30698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99922e+03    1.49889e+05    7.97637e+05   -4.43835e+04   -5.76873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22001e+04   -4.77503e+06    9.37065e+05   -3.83796e+06   -3.80766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.01208e+02   -1.78101e+00    4.81943e-06

           Step           Time
        7905000    15810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74962e+03    2.65263e+04    1.76445e+04    1.55292e+03   -4.30597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13180e+03    1.50157e+05    7.97551e+05   -4.44001e+04   -5.76790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22096e+04   -4.77308e+06    9.40794e+05   -3.83229e+06   -3.80764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14374e+02   -2.01358e+02    4.11256e+01    4.78164e-06

           Step           Time
        7910000    15820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36801e+03    2.65329e+04    1.76397e+04    1.59696e+03   -4.26824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05731e+03    1.50011e+05    7.97695e+05   -4.44487e+04   -5.76923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20949e+04   -4.77495e+06    9.36827e+05   -3.83812e+06   -3.80760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.01799e+02    3.83425e+01    4.78910e-06

           Step           Time
        7915000    15830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60017e+03    2.61945e+04    1.76676e+04    1.62267e+03   -4.38187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14999e+03    1.50272e+05    7.96967e+05   -4.44413e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18609e+04   -4.77752e+06    9.38345e+05   -3.83917e+06   -3.80766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.01732e+02    1.75804e+01    4.79390e-06

           Step           Time
        7920000    15840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54484e+03    2.58098e+04    1.76175e+04    1.61305e+03   -4.26775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05587e+03    1.49834e+05    7.98647e+05   -4.44452e+04   -5.77720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19128e+04   -4.78288e+06    9.33180e+05   -3.84970e+06   -3.80759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.01767e+02   -6.89230e+00    4.77344e-06

           Step           Time
        7925000    15850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08573e+03    2.61791e+04    1.76883e+04    1.66337e+03   -4.39773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17539e+03    1.50350e+05    7.97838e+05   -4.44302e+04   -5.77497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20070e+04   -4.78081e+06    9.36723e+05   -3.84409e+06   -3.80758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01631e+02    8.99416e+00    4.85697e-06

           Step           Time
        7930000    15860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62013e+03    2.63450e+04    1.77071e+04    1.64220e+03   -4.19898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04720e+03    1.49821e+05    8.00490e+05   -4.44010e+04   -5.77353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21720e+04   -4.77628e+06    9.35511e+05   -3.84077e+06   -3.80751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.01367e+02    3.96022e+01    4.80504e-06

           Step           Time
        7935000    15870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77258e+03    2.62323e+04    1.77018e+04    1.59568e+03   -4.35179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26390e+03    1.50509e+05    8.00046e+05   -4.44263e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20556e+04   -4.77336e+06    9.38835e+05   -3.83452e+06   -3.80752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.01595e+02    8.81531e+01    4.89878e-06

           Step           Time
        7940000    15880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65346e+03    2.64764e+04    1.76354e+04    1.62361e+03   -4.36564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24009e+03    1.50085e+05    7.98597e+05   -4.43723e+04   -5.76963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23755e+04   -4.77368e+06    9.41002e+05   -3.83268e+06   -3.80754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14444e+02   -2.01107e+02    5.71434e+01    4.75787e-06

           Step           Time
        7945000    15890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62139e+03    2.59696e+04    1.76926e+04    1.57149e+03   -4.24640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22301e+03    1.50063e+05    7.96144e+05   -4.44399e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23455e+04   -4.77803e+06    9.38834e+05   -3.83920e+06   -3.80752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.01719e+02    2.75775e+01    4.83002e-06

           Step           Time
        7950000    15900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49525e+03    2.63424e+04    1.74310e+04    1.66234e+03   -4.26900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16414e+03    1.49629e+05    7.95748e+05   -4.43862e+04   -5.76730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24213e+04   -4.77506e+06    9.34853e+05   -3.84021e+06   -3.80752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.01233e+02   -1.15065e+00    4.84578e-06

           Step           Time
        7955000    15910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56886e+03    2.66712e+04    1.76515e+04    1.64776e+03   -4.40675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16799e+03    1.50432e+05    7.98763e+05   -4.44236e+04   -5.77195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19754e+04   -4.77590e+06    9.40069e+05   -3.83584e+06   -3.80754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.01571e+02    5.38479e+01    4.82231e-06

           Step           Time
        7960000    15920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73319e+03    2.61104e+04    1.74850e+04    1.63985e+03   -4.31387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23177e+03    1.49977e+05    7.99029e+05   -4.44444e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18594e+04   -4.77545e+06    9.41638e+05   -3.83381e+06   -3.80747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14657e+02   -2.01759e+02    6.50500e+01    4.80993e-06

           Step           Time
        7965000    15930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57401e+03    2.64896e+04    1.77386e+04    1.58170e+03   -4.30747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20210e+03    1.49922e+05    8.02899e+05   -4.44695e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24064e+04   -4.77206e+06    9.40330e+05   -3.83173e+06   -3.80742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14219e+02   -2.01987e+02    1.24264e+02    4.84041e-06

           Step           Time
        7970000    15940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51725e+03    2.57657e+04    1.76410e+04    1.56792e+03   -4.33558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17697e+03    1.50408e+05    7.95708e+05   -4.43760e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20164e+04   -4.77937e+06    9.39452e+05   -3.83992e+06   -3.80747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13926e+02   -2.01140e+02   -3.43617e+01    4.85627e-06

           Step           Time
        7975000    15950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52569e+03    2.62705e+04    1.78137e+04    1.53678e+03   -4.34580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30942e+03    1.49780e+05    8.00241e+05   -4.43907e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22545e+04   -4.77544e+06    9.35626e+05   -3.83982e+06   -3.80735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.01273e+02    7.53953e+01    4.83181e-06

           Step           Time
        7980000    15960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60195e+03    2.61712e+04    1.75728e+04    1.57916e+03   -4.29023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09782e+03    1.50331e+05    7.93815e+05   -4.43789e+04   -5.76501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22870e+04   -4.77422e+06    9.37913e+05   -3.83631e+06   -3.80739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.01167e+02   -2.46897e+01    4.81229e-06

           Step           Time
        7985000    15970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28553e+03    2.58228e+04    1.75211e+04    1.70425e+03   -4.30076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14426e+03    1.49976e+05    7.98870e+05   -4.44113e+04   -5.77608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21466e+04   -4.78132e+06    9.35035e+05   -3.84628e+06   -3.80733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.01460e+02    2.53665e+01    4.75152e-06

           Step           Time
        7990000    15980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37099e+03    2.60883e+04    1.75868e+04    1.59835e+03   -4.40993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05533e+03    1.50158e+05    7.94401e+05   -4.44499e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22678e+04   -4.77780e+06    9.35238e+05   -3.84256e+06   -3.80735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.01810e+02   -1.97401e+01    4.92139e-06

           Step           Time
        7995000    15990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55801e+03    2.60261e+04    1.76930e+04    1.65886e+03   -4.23508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29229e+03    1.50415e+05    7.97021e+05   -4.44533e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19085e+04   -4.77620e+06    9.36720e+05   -3.83948e+06   -3.80730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.01840e+02    2.44727e+01    4.95551e-06

           Step           Time
        8000000    16000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37528e+03    2.59358e+04    1.77751e+04    1.69599e+03   -4.28650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31133e+03    1.50181e+05    7.99944e+05   -4.44657e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25308e+04   -4.77435e+06    9.36206e+05   -3.83815e+06   -3.80721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.01953e+02    9.03265e+01    4.88632e-06

           Step           Time
        8005000    16010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52119e+03    2.59546e+04    1.75218e+04    1.61360e+03   -4.19930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15277e+03    1.50198e+05    7.98026e+05   -4.43552e+04   -5.77195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20804e+04   -4.77744e+06    9.38234e+05   -3.83921e+06   -3.80729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.00951e+02   -2.13177e+01    4.87843e-06

           Step           Time
        8010000    16020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44605e+03    2.58044e+04    1.76229e+04    1.56190e+03   -4.33901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06852e+03    1.50453e+05    7.96725e+05   -4.43650e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21439e+04   -4.77720e+06    9.34872e+05   -3.84233e+06   -3.80721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.01040e+02   -3.47979e+01    4.93078e-06

           Step           Time
        8015000    16030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69186e+03    2.61453e+04    1.77077e+04    1.68818e+03   -4.24125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21111e+03    1.50156e+05    7.99049e+05   -4.44963e+04   -5.77230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19588e+04   -4.77643e+06    9.35427e+05   -3.84100e+06   -3.80717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.02231e+02    6.07540e+01    4.95489e-06

           Step           Time
        8020000    16040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63852e+03    2.61506e+04    1.75879e+04    1.68319e+03   -4.45973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20809e+03    1.50726e+05    7.98152e+05   -4.44035e+04   -5.76787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20717e+04   -4.77252e+06    9.36895e+05   -3.83562e+06   -3.80709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.01389e+02    5.21078e+01    4.77870e-06

           Step           Time
        8025000    16050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69524e+03    2.60285e+04    1.75087e+04    1.68011e+03   -4.33788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18030e+03    1.50691e+05    8.00778e+05   -4.44785e+04   -5.77653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24445e+04   -4.77834e+06    9.38576e+05   -3.83977e+06   -3.80707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.02069e+02    7.66395e+01    4.85232e-06

Writing checkpoint, step 8027500 at Sun Mar 24 13:36:56 2024


           Step           Time
        8030000    16060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46834e+03    2.61294e+04    1.73899e+04    1.63942e+03   -4.29819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23209e+03    1.50036e+05    7.99712e+05   -4.44465e+04   -5.77404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22980e+04   -4.77788e+06    9.37034e+05   -3.84085e+06   -3.80715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.01779e+02    6.00640e+01    4.76686e-06

           Step           Time
        8035000    16070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29564e+03    2.61802e+04    1.76393e+04    1.61200e+03   -4.29538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19899e+03    1.50584e+05    7.95645e+05   -4.44024e+04   -5.76666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25529e+04   -4.77365e+06    9.36046e+05   -3.83760e+06   -3.80707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.01379e+02    1.29943e+01    4.92100e-06

           Step           Time
        8040000    16080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58371e+03    2.63349e+04    1.75566e+04    1.60249e+03   -4.07099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05890e+03    1.49991e+05    7.96347e+05   -4.43488e+04   -5.76498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21799e+04   -4.77175e+06    9.35070e+05   -3.83668e+06   -3.80702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.00894e+02   -1.47410e+01    4.96448e-06

           Step           Time
        8045000    16090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49964e+03    2.66026e+04    1.75781e+04    1.55129e+03   -4.38108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24789e+03    1.50148e+05    7.99030e+05   -4.43981e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21027e+04   -4.77480e+06    9.36274e+05   -3.83852e+06   -3.80702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.01340e+02    4.27188e+01    4.75469e-06

           Step           Time
        8050000    16100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58589e+03    2.56579e+04    1.77542e+04    1.64794e+03   -4.42020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13565e+03    1.50303e+05    7.93262e+05   -4.44309e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20773e+04   -4.77878e+06    9.32007e+05   -3.84677e+06   -3.80703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11438e+02   -2.01638e+02   -4.92308e+01    4.79621e-06

           Step           Time
        8055000    16110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19945e+03    2.62041e+04    1.73434e+04    1.64303e+03   -4.39441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23381e+03    1.51088e+05    7.98413e+05   -4.44158e+04   -5.76993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20267e+04   -4.77459e+06    9.38587e+05   -3.83600e+06   -3.80702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.01500e+02    4.09346e+01    4.90620e-06

           Step           Time
        8060000    16120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80090e+03    2.58604e+04    1.74905e+04    1.51876e+03   -4.28259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14428e+03    1.50678e+05    7.93818e+05   -4.43915e+04   -5.76741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22323e+04   -4.77654e+06    9.36835e+05   -3.83971e+06   -3.80693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.01280e+02   -6.73950e+01    4.90347e-06

           Step           Time
        8065000    16130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48822e+03    2.61037e+04    1.76612e+04    1.58826e+03   -4.33575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22907e+03    1.50438e+05    7.95936e+05   -4.43939e+04   -5.77131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22240e+04   -4.77837e+06    9.39585e+05   -3.83879e+06   -3.80698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13970e+02   -2.01302e+02   -1.21138e+01    4.90461e-06

           Step           Time
        8070000    16140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69500e+03    2.59389e+04    1.76511e+04    1.54230e+03   -4.30065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02534e+03    1.50031e+05    7.92570e+05   -4.43942e+04   -5.76435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19633e+04   -4.77563e+06    9.37011e+05   -3.83862e+06   -3.80700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01305e+02   -6.05979e+01    4.88048e-06

           Step           Time
        8075000    16150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38615e+03    2.59664e+04    1.77664e+04    1.66464e+03   -4.37035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28908e+03    1.50624e+05    7.96602e+05   -4.44004e+04   -5.77168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20108e+04   -4.77814e+06    9.37310e+05   -3.84083e+06   -3.80694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.01361e+02   -7.28548e+00    4.72769e-06

           Step           Time
        8080000    16160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61865e+03    2.59469e+04    1.75040e+04    1.57791e+03   -4.37213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05695e+03    1.50658e+05    7.94206e+05   -4.43111e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22164e+04   -4.77515e+06    9.34814e+05   -3.84034e+06   -3.80698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12376e+02   -2.00552e+02   -5.83353e+01    4.94512e-06

           Step           Time
        8085000    16170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58076e+03    2.61562e+04    1.75573e+04    1.70059e+03   -4.34857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12226e+03    1.50231e+05    7.97094e+05   -4.44549e+04   -5.76963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23286e+04   -4.77566e+06    9.36473e+05   -3.83919e+06   -3.80688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.01855e+02    1.28255e+01    4.94944e-06

           Step           Time
        8090000    16180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42047e+03    2.58220e+04    1.75939e+04    1.66939e+03   -4.32142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25800e+03    1.50632e+05    7.95455e+05   -4.44318e+04   -5.77151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20396e+04   -4.77938e+06    9.36785e+05   -3.84259e+06   -3.80694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01646e+02   -8.65036e-01    4.90904e-06

           Step           Time
        8095000    16190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69249e+03    2.58498e+04    1.76461e+04    1.60297e+03   -4.32884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18423e+03    1.50026e+05    7.96573e+05   -4.43944e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23881e+04   -4.77632e+06    9.36331e+05   -3.83998e+06   -3.80689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01306e+02   -2.06036e+01    4.81377e-06

           Step           Time
        8100000    16200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47626e+03    2.61721e+04    1.74500e+04    1.59647e+03   -4.42639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09307e+03    1.50905e+05    7.95804e+05   -4.43800e+04   -5.76684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20468e+04   -4.77410e+06    9.38404e+05   -3.83570e+06   -3.80684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.01176e+02    2.28916e+01    4.89949e-06

           Step           Time
        8105000    16210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57099e+03    2.62274e+04    1.73528e+04    1.68954e+03   -4.29701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22016e+03    1.50652e+05    7.93519e+05   -4.44286e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21090e+04   -4.77814e+06    9.38263e+05   -3.83987e+06   -3.80687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.01617e+02   -4.75353e+01    4.88945e-06

           Step           Time
        8110000    16220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40102e+03    2.63249e+04    1.76250e+04    1.53290e+03   -4.36365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13464e+03    1.50866e+05    7.94225e+05   -4.43886e+04   -5.76446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22242e+04   -4.77287e+06    9.36172e+05   -3.83670e+06   -3.80679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.01254e+02   -2.45307e+01    4.84687e-06

           Step           Time
        8115000    16230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41216e+03    2.55406e+04    1.76342e+04    1.51835e+03   -4.31107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30553e+03    1.50316e+05    7.95267e+05   -4.43951e+04   -5.76639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20263e+04   -4.77508e+06    9.35966e+05   -3.83911e+06   -3.80681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.01313e+02   -3.85085e+01    4.85934e-06

           Step           Time
        8120000    16240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67893e+03    2.59204e+04    1.74909e+04    1.54231e+03   -4.42050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04025e+03    1.50387e+05    7.97891e+05   -4.43885e+04   -5.77245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22856e+04   -4.77802e+06    9.34033e+05   -3.84399e+06   -3.80671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.01253e+02   -4.11433e+00    4.86901e-06

           Step           Time
        8125000    16250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72495e+03    2.62886e+04    1.77417e+04    1.69080e+03   -4.34569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18116e+03    1.50681e+05    7.95587e+05   -4.43806e+04   -5.76642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23895e+04   -4.77286e+06    9.36676e+05   -3.83618e+06   -3.80670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.01182e+02    8.45688e-01    4.87798e-06

           Step           Time
        8130000    16260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56946e+03    2.58101e+04    1.78295e+04    1.58076e+03   -4.36411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21028e+03    1.50666e+05    7.91440e+05   -4.43804e+04   -5.76419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20903e+04   -4.77573e+06    9.35338e+05   -3.84040e+06   -3.80677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.01180e+02   -7.23834e+01    4.88814e-06

           Step           Time
        8135000    16270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22818e+03    2.58393e+04    1.75500e+04    1.60405e+03   -4.36288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36983e+03    1.50758e+05    7.94922e+05   -4.43564e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20906e+04   -4.77816e+06    9.38437e+05   -3.83972e+06   -3.80671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.00963e+02   -2.59635e+01    4.75244e-06

           Step           Time
        8140000    16280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28238e+03    2.58817e+04    1.74504e+04    1.61728e+03   -4.35494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25754e+03    1.51138e+05    7.98067e+05   -4.44422e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23721e+04   -4.77590e+06    9.38375e+05   -3.83752e+06   -3.80668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.01740e+02    4.38842e+01    4.80279e-06

           Step           Time
        8145000    16290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55776e+03    2.58020e+04    1.78554e+04    1.55159e+03   -4.31883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23097e+03    1.50309e+05    7.96973e+05   -4.43787e+04   -5.77106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19120e+04   -4.77756e+06    9.37413e+05   -3.84015e+06   -3.80665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.01164e+02   -8.94012e+00    4.84959e-06

           Step           Time
        8150000    16300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14130e+03    2.56348e+04    1.76103e+04    1.51663e+03   -4.26865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33360e+03    1.50779e+05    7.95336e+05   -4.43206e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23275e+04   -4.77637e+06    9.35583e+05   -3.84079e+06   -3.80673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.00639e+02   -1.15546e+01    4.79479e-06

           Step           Time
        8155000    16310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33914e+03    2.62965e+04    1.74870e+04    1.54265e+03   -4.21322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99711e+03    1.50435e+05    7.93177e+05   -4.43755e+04   -5.76342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22025e+04   -4.77353e+06    9.33131e+05   -3.84040e+06   -3.80662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11814e+02   -2.01135e+02   -3.42479e+01    4.77743e-06

           Step           Time
        8160000    16320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82682e+03    2.60843e+04    1.75550e+04    1.68476e+03   -4.36509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28706e+03    1.50335e+05    7.94805e+05   -4.43928e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25387e+04   -4.77361e+06    9.36562e+05   -3.83705e+06   -3.80657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01292e+02   -1.31410e+01    4.91463e-06

           Step           Time
        8165000    16330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22473e+03    2.63957e+04    1.75389e+04    1.74669e+03   -4.41000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27610e+03    1.49789e+05    7.98577e+05   -4.43587e+04   -5.76977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23278e+04   -4.77466e+06    9.33604e+05   -3.84106e+06   -3.80654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11972e+02   -2.00983e+02    3.54075e+01    4.84288e-06

           Step           Time
        8170000    16340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40529e+03    2.60408e+04    1.73862e+04    1.63222e+03   -4.42917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19073e+03    1.50373e+05    7.95260e+05   -4.44335e+04   -5.76803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22531e+04   -4.77635e+06    9.36302e+05   -3.84005e+06   -3.80655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.01661e+02   -1.46747e+01    4.92623e-06

           Step           Time
        8175000    16350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57841e+03    2.61229e+04    1.75624e+04    1.67210e+03   -4.21362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06699e+03    1.50525e+05    7.94777e+05   -4.43418e+04   -5.76516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23993e+04   -4.77301e+06    9.36000e+05   -3.83701e+06   -3.80657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.00830e+02   -5.02276e+01    4.84786e-06

           Step           Time
        8180000    16360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66125e+03    2.66041e+04    1.75179e+04    1.58508e+03   -4.20944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05412e+03    1.50237e+05    7.97271e+05   -4.44096e+04   -5.76886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19877e+04   -4.77456e+06    9.38928e+05   -3.83563e+06   -3.80655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.01444e+02    2.87161e+01    4.91626e-06

           Step           Time
        8185000    16370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62043e+03    2.62324e+04    1.77025e+04    1.58287e+03   -4.28795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14211e+03    1.50244e+05    7.95718e+05   -4.44412e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19966e+04   -4.77871e+06    9.37337e+05   -3.84138e+06   -3.80649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.01730e+02   -2.54507e+01    4.85905e-06

           Step           Time
        8190000    16380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51896e+03    2.62397e+04    1.77642e+04    1.65178e+03   -4.30907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21994e+03    1.49110e+05    7.92277e+05   -4.44225e+04   -5.76609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26246e+04   -4.77741e+06    9.35227e+05   -3.84219e+06   -3.80644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.01561e+02   -7.50374e+01    4.81531e-06

           Step           Time
        8195000    16390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42433e+03    2.61132e+04    1.75658e+04    1.63614e+03   -4.39048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25664e+03    1.50239e+05    7.95417e+05   -4.44133e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22627e+04   -4.77454e+06    9.36136e+05   -3.83841e+06   -3.80647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.01478e+02   -5.31554e+00    4.82009e-06

           Step           Time
        8200000    16400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72961e+03    2.62926e+04    1.78223e+04    1.58266e+03   -4.31667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03543e+03    1.49813e+05    7.98082e+05   -4.43693e+04   -5.77022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24066e+04   -4.77514e+06    9.36704e+05   -3.83844e+06   -3.80644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.01080e+02    6.06947e+00    4.85726e-06

           Step           Time
        8205000    16410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75508e+03    2.59832e+04    1.77963e+04    1.65453e+03   -4.36915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10845e+03    1.50258e+05    7.97050e+05   -4.44579e+04   -5.77231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21480e+04   -4.77838e+06    9.35364e+05   -3.84302e+06   -3.80642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01882e+02   -7.59058e+00    4.80038e-06

           Step           Time
        8210000    16420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50186e+03    2.61080e+04    1.75819e+04    1.62497e+03   -4.27233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28356e+03    1.50036e+05    7.95491e+05   -4.43753e+04   -5.76691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19620e+04   -4.77497e+06    9.35293e+05   -3.83967e+06   -3.80645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01134e+02   -2.71078e+01    4.93441e-06

Writing checkpoint, step 8214800 at Sun Mar 24 13:51:56 2024


           Step           Time
        8215000    16430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43531e+03    2.60196e+04    1.76548e+04    1.60658e+03   -4.35877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13439e+03    1.50606e+05    7.98789e+05   -4.43975e+04   -5.77224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23332e+04   -4.77642e+06    9.37519e+05   -3.83890e+06   -3.80646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.01334e+02    3.03523e+01    4.89828e-06

           Step           Time
        8220000    16440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33679e+03    2.59470e+04    1.77449e+04    1.64341e+03   -4.31962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04488e+03    1.50881e+05    7.93076e+05   -4.44212e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22340e+04   -4.77789e+06    9.36127e+05   -3.84177e+06   -3.80640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01549e+02   -6.09420e+01    4.90060e-06

           Step           Time
        8225000    16450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49642e+03    2.60620e+04    1.76729e+04    1.64054e+03   -4.18682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16351e+03    1.50421e+05    7.98067e+05   -4.44040e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22312e+04   -4.77400e+06    9.34843e+05   -3.83915e+06   -3.80641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.01394e+02    2.04026e+01    4.93279e-06

           Step           Time
        8230000    16460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58462e+03    2.60250e+04    1.76764e+04    1.67711e+03   -4.38216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13672e+03    1.50713e+05    7.95262e+05   -4.43672e+04   -5.76577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22039e+04   -4.77324e+06    9.36071e+05   -3.83717e+06   -3.80633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.01060e+02    9.69955e-01    4.83900e-06

           Step           Time
        8235000    16470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38960e+03    2.61397e+04    1.76206e+04    1.61428e+03   -4.30529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10162e+03    1.50215e+05    7.93553e+05   -4.44255e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22413e+04   -4.77731e+06    9.35095e+05   -3.84221e+06   -3.80631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.01588e+02   -4.57092e+01    4.91925e-06

           Step           Time
        8240000    16480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55096e+03    2.62656e+04    1.74928e+04    1.61425e+03   -4.21938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96175e+03    1.50547e+05    7.96649e+05   -4.44155e+04   -5.76805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19872e+04   -4.77461e+06    9.34845e+05   -3.83977e+06   -3.80627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.01498e+02   -1.60354e+01    4.86383e-06

           Step           Time
        8245000    16490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30003e+03    2.65884e+04    1.77106e+04    1.60490e+03   -4.26983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09363e+03    1.49853e+05    7.99568e+05   -4.43795e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22377e+04   -4.77801e+06    9.37368e+05   -3.84064e+06   -3.80616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01172e+02    2.80423e+01    4.87225e-06

           Step           Time
        8250000    16500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21168e+03    2.61465e+04    1.78890e+04    1.54958e+03   -4.43016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10358e+03    1.50657e+05    7.97956e+05   -4.44486e+04   -5.77247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20828e+04   -4.77775e+06    9.36925e+05   -3.84082e+06   -3.80623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.01797e+02    5.05452e+01    5.09818e-06

           Step           Time
        8255000    16510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38003e+03    2.59148e+04    1.74352e+04    1.63960e+03   -4.42989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07731e+03    1.50138e+05    7.94898e+05   -4.43882e+04   -5.76610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23447e+04   -4.77509e+06    9.33545e+05   -3.84154e+06   -3.80618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.01250e+02   -5.58589e+01    4.84098e-06

           Step           Time
        8260000    16520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41427e+03    2.57983e+04    1.77461e+04    1.62436e+03   -4.22519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17732e+03    1.50562e+05    7.96622e+05   -4.43654e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25252e+04   -4.77351e+06    9.35712e+05   -3.83780e+06   -3.80619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.01044e+02    2.66600e+01    4.98145e-06

           Step           Time
        8265000    16530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29248e+03    2.62350e+04    1.73149e+04    1.57190e+03   -4.30273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99402e+03    1.50765e+05    7.98382e+05   -4.44562e+04   -5.77351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20619e+04   -4.77865e+06    9.36688e+05   -3.84196e+06   -3.80619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01866e+02    9.79649e+00    4.89075e-06

           Step           Time
        8270000    16540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62356e+03    2.62689e+04    1.78602e+04    1.70585e+03   -4.27821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21062e+03    1.50084e+05    7.97205e+05   -4.43937e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18548e+04   -4.77507e+06    9.38218e+05   -3.83686e+06   -3.80611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01300e+02    5.84082e+01    4.88257e-06

           Step           Time
        8275000    16550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37125e+03    2.61381e+04    1.76459e+04    1.62393e+03   -4.25503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33449e+03    1.50344e+05    7.92039e+05   -4.43839e+04   -5.76015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21631e+04   -4.77113e+06    9.38628e+05   -3.83250e+06   -3.80603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.01212e+02    3.64922e+00    5.07152e-06

           Step           Time
        8280000    16560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37241e+03    2.62651e+04    1.74824e+04    1.58325e+03   -4.28777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16013e+03    1.50590e+05    7.97644e+05   -4.44633e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20121e+04   -4.77543e+06    9.38126e+05   -3.83731e+06   -3.80606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.01931e+02    5.95724e+01    4.85809e-06

           Step           Time
        8285000    16570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53100e+03    2.61615e+04    1.73801e+04    1.59850e+03   -4.35992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06771e+03    1.50759e+05    7.95616e+05   -4.43453e+04   -5.76943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19734e+04   -4.77705e+06    9.38230e+05   -3.83882e+06   -3.80604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.00862e+02   -4.14939e+01    4.91105e-06

           Step           Time
        8290000    16580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42113e+03    2.61023e+04    1.76749e+04    1.51570e+03   -4.33355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10261e+03    1.50814e+05    7.91605e+05   -4.43832e+04   -5.76111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22457e+04   -4.77234e+06    9.36534e+05   -3.83581e+06   -3.80603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.01205e+02   -7.18914e+01    5.04938e-06

           Step           Time
        8295000    16590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67900e+03    2.60354e+04    1.73128e+04    1.64916e+03   -4.45119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04429e+03    1.50130e+05    7.97135e+05   -4.43812e+04   -5.76976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20039e+04   -4.77660e+06    9.36558e+05   -3.84004e+06   -3.80601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.01187e+02   -3.48688e+01    5.07815e-06

           Step           Time
        8300000    16600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71748e+03    2.55378e+04    1.76543e+04    1.60268e+03   -4.36037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06250e+03    1.50823e+05    8.00990e+05   -4.44817e+04   -5.77494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20719e+04   -4.77732e+06    9.38020e+05   -3.83930e+06   -3.80597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.02098e+02    7.97179e+01    5.04408e-06

           Step           Time
        8305000    16610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26076e+03    2.59102e+04    1.76442e+04    1.55166e+03   -4.27926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28371e+03    1.50423e+05    7.97455e+05   -4.43970e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23288e+04   -4.77378e+06    9.33360e+05   -3.84042e+06   -3.80592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11890e+02   -2.01330e+02    4.23996e+01    4.89869e-06

           Step           Time
        8310000    16620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26932e+03    2.63202e+04    1.77732e+04    1.64025e+03   -4.33420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08983e+03    1.50440e+05    7.97196e+05   -4.44109e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23661e+04   -4.77572e+06    9.36111e+05   -3.83960e+06   -3.80597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.01456e+02    8.18312e+00    4.96408e-06

           Step           Time
        8315000    16630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23129e+03    2.61580e+04    1.76672e+04    1.62830e+03   -4.23442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17729e+03    1.50286e+05    7.97910e+05   -4.44569e+04   -5.77446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22137e+04   -4.77988e+06    9.36899e+05   -3.84298e+06   -3.80596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.01873e+02    2.35527e+01    4.89092e-06

           Step           Time
        8320000    16640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40988e+03    2.62419e+04    1.75589e+04    1.58436e+03   -4.32575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03694e+03    1.50442e+05    7.96022e+05   -4.43605e+04   -5.77074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21867e+04   -4.77794e+06    9.36275e+05   -3.84167e+06   -3.80595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.00999e+02   -4.19620e+01    5.05191e-06

           Step           Time
        8325000    16650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24559e+03    2.60169e+04    1.76452e+04    1.68604e+03   -4.42102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24583e+03    1.50386e+05    7.99773e+05   -4.44749e+04   -5.77775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.78132e+06    9.34235e+05   -3.84708e+06   -3.80589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.02036e+02    7.02834e+01    4.94577e-06

           Step           Time
        8330000    16660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44420e+03    2.55531e+04    1.75971e+04    1.53873e+03   -4.30477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12867e+03    1.50258e+05    7.97950e+05   -4.44037e+04   -5.77302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19020e+04   -4.77936e+06    9.33910e+05   -3.84545e+06   -3.80593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12074e+02   -2.01390e+02   -1.17482e+01    4.94179e-06

           Step           Time
        8335000    16670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49691e+03    2.66647e+04    1.76993e+04    1.65743e+03   -4.44291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07509e+03    1.49883e+05    7.97501e+05   -4.44264e+04   -5.76930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19431e+04   -4.77525e+06    9.36570e+05   -3.83868e+06   -3.80589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.01596e+02    8.61583e+00    4.89572e-06

           Step           Time
        8340000    16680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12318e+03    2.59697e+04    1.77831e+04    1.66798e+03   -4.34532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12046e+03    1.50373e+05    7.93933e+05   -4.44277e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20438e+04   -4.77669e+06    9.35770e+05   -3.84092e+06   -3.80591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.01608e+02   -2.42737e+01    5.05476e-06

           Step           Time
        8345000    16690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32100e+03    2.62786e+04    1.76748e+04    1.70116e+03   -4.30936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06886e+03    1.50371e+05    7.98746e+05   -4.44511e+04   -5.77799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23766e+04   -4.78221e+06    9.38306e+05   -3.84391e+06   -3.80590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.01821e+02    3.79843e+01    4.92684e-06

           Step           Time
        8350000    16700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55640e+03    2.67946e+04    1.76903e+04    1.52062e+03   -4.38898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11745e+03    1.50281e+05    7.96990e+05   -4.44345e+04   -5.76852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23234e+04   -4.77407e+06    9.35364e+05   -3.83870e+06   -3.80585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01670e+02    3.56028e+01    4.95595e-06

           Step           Time
        8355000    16710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49795e+03    2.61889e+04    1.77080e+04    1.69366e+03   -4.38108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06854e+03    1.50625e+05    7.96116e+05   -4.43971e+04   -5.76737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23805e+04   -4.77386e+06    9.33936e+05   -3.83993e+06   -3.80578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.01331e+02    8.09595e+00    4.95822e-06

           Step           Time
        8360000    16720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45899e+03    2.66228e+04    1.75028e+04    1.49536e+03   -4.30987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03972e+03    1.50247e+05    7.98575e+05   -4.44191e+04   -5.77417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21681e+04   -4.77879e+06    9.36936e+05   -3.84186e+06   -3.80582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.01530e+02    3.44698e+00    4.99871e-06

           Step           Time
        8365000    16730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19714e+03    2.60313e+04    1.74473e+04    1.60068e+03   -4.28543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14502e+03    1.51353e+05    7.95565e+05   -4.43730e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23166e+04   -4.77856e+06    9.38671e+05   -3.83988e+06   -3.80578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.01112e+02   -3.12608e+01    4.99151e-06

           Step           Time
        8370000    16740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59532e+03    2.60400e+04    1.76856e+04    1.65421e+03   -4.40905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96615e+03    1.50628e+05    7.95752e+05   -4.44022e+04   -5.76931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23300e+04   -4.77647e+06    9.36354e+05   -3.84011e+06   -3.80574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.01377e+02   -8.60098e+00    4.94629e-06

           Step           Time
        8375000    16750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60599e+03    2.57578e+04    1.77603e+04    1.71020e+03   -4.43108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16012e+03    1.51012e+05    8.00329e+05   -4.44561e+04   -5.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23258e+04   -4.77999e+06    9.37854e+05   -3.84214e+06   -3.80573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.01866e+02    6.20723e+01    4.89632e-06

           Step           Time
        8380000    16760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57045e+03    2.58559e+04    1.76418e+04    1.54759e+03   -4.35769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06218e+03    1.50640e+05    7.95905e+05   -4.44553e+04   -5.76989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19509e+04   -4.77752e+06    9.34204e+05   -3.84332e+06   -3.80568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.01858e+02    4.07893e+00    4.96888e-06

           Step           Time
        8385000    16770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35642e+03    2.59190e+04    1.76132e+04    1.79764e+03   -4.31105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15888e+03    1.50414e+05    7.94087e+05   -4.43428e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22109e+04   -4.77546e+06    9.35142e+05   -3.84032e+06   -3.80565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.00839e+02   -4.88203e+01    4.95456e-06

           Step           Time
        8390000    16780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57732e+03    2.61981e+04    1.75653e+04    1.63784e+03   -4.32612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99400e+03    1.50581e+05    7.96817e+05   -4.44068e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23358e+04   -4.77508e+06    9.39484e+05   -3.83560e+06   -3.80566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13937e+02   -2.01419e+02   -1.71911e+01    4.97466e-06

           Step           Time
        8395000    16790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40935e+03    2.63346e+04    1.76109e+04    1.67006e+03   -4.26467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08358e+03    1.49959e+05    8.00465e+05   -4.44336e+04   -5.77500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23336e+04   -4.77783e+06    9.35282e+05   -3.84255e+06   -3.80559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.01662e+02    4.93385e+01    4.92537e-06

           Step           Time
        8400000    16800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66629e+03    2.61458e+04    1.74401e+04    1.64927e+03   -4.32322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14432e+03    1.50741e+05    7.96665e+05   -4.43726e+04   -5.77245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24844e+04   -4.77821e+06    9.35140e+05   -3.84307e+06   -3.80554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.01109e+02   -4.49911e+01    4.90444e-06

           Step           Time
        8405000    16810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36475e+03    2.58125e+04    1.76281e+04    1.56842e+03   -4.31425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37724e+03    1.50968e+05    7.99669e+05   -4.44144e+04   -5.77435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22881e+04   -4.77740e+06    9.34098e+05   -3.84330e+06   -3.80552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.01488e+02    8.68936e+01    4.88574e-06

Writing checkpoint, step 8406300 at Sun Mar 24 14:06:56 2024


           Step           Time
        8410000    16820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55454e+03    2.59714e+04    1.77207e+04    1.61991e+03   -4.35674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20039e+03    1.50747e+05    7.91408e+05   -4.44076e+04   -5.76568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22918e+04   -4.77693e+06    9.37615e+05   -3.83931e+06   -3.80556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.01426e+02   -6.22158e+01    4.78621e-06

           Step           Time
        8415000    16830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50784e+03    2.60777e+04    1.78051e+04    1.61273e+03   -4.41431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21094e+03    1.51110e+05    7.93957e+05   -4.44350e+04   -5.76626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23528e+04   -4.77448e+06    9.36217e+05   -3.83826e+06   -3.80557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01675e+02   -2.39578e+00    4.86617e-06

           Step           Time
        8420000    16840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32389e+03    2.61859e+04    1.77205e+04    1.60576e+03   -4.40081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98039e+03    1.50775e+05    7.91033e+05   -4.43605e+04   -5.76251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22498e+04   -4.77440e+06    9.38234e+05   -3.83617e+06   -3.80558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.00999e+02   -8.49188e+01    4.89133e-06

           Step           Time
        8425000    16850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24853e+03    2.60284e+04    1.78483e+04    1.76723e+03   -4.32259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16650e+03    1.50935e+05    7.96543e+05   -4.44020e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23108e+04   -4.77417e+06    9.38325e+05   -3.83585e+06   -3.80551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.01375e+02    1.20320e+01    4.91374e-06

           Step           Time
        8430000    16860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39789e+03    2.64550e+04    1.76627e+04    1.64304e+03   -4.41701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15397e+03    1.50889e+05    7.95325e+05   -4.43680e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23410e+04   -4.77494e+06    9.36118e+05   -3.83882e+06   -3.80546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01068e+02    5.09428e+00    4.99206e-06

           Step           Time
        8435000    16870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33435e+03    2.59728e+04    1.75071e+04    1.55030e+03   -4.39216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23281e+03    1.50950e+05    7.99908e+05   -4.44348e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22452e+04   -4.77722e+06    9.35985e+05   -3.84124e+06   -3.80547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.01673e+02    5.00447e+01    4.81688e-06

           Step           Time
        8440000    16880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37357e+03    2.58649e+04    1.76659e+04    1.59458e+03   -4.43474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19861e+03    1.50611e+05    7.99015e+05   -4.44231e+04   -5.77503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20910e+04   -4.77947e+06    9.33942e+05   -3.84553e+06   -3.80544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.01567e+02    1.32661e+01    4.77806e-06

           Step           Time
        8445000    16890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46057e+03    2.61844e+04    1.78897e+04    1.64986e+03   -4.43952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18966e+03    1.51150e+05    8.00707e+05   -4.43961e+04   -5.77834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23340e+04   -4.77961e+06    9.36943e+05   -3.84267e+06   -3.80543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.01322e+02    4.13873e+01    4.78563e-06

           Step           Time
        8450000    16900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60955e+03    2.59907e+04    1.75622e+04    1.69901e+03   -4.32958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19125e+03    1.50343e+05    7.92471e+05   -4.43501e+04   -5.75986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20795e+04   -4.77059e+06    9.34691e+05   -3.83590e+06   -3.80544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.00906e+02   -2.83663e+01    4.94477e-06

           Step           Time
        8455000    16910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46093e+03    2.57972e+04    1.78318e+04    1.56303e+03   -4.37164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21141e+03    1.50758e+05    7.95106e+05   -4.43802e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21331e+04   -4.77987e+06    9.33291e+05   -3.84658e+06   -3.80542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11867e+02   -2.01178e+02   -4.85503e+01    4.84243e-06

           Step           Time
        8460000    16920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41653e+03    2.60488e+04    1.76695e+04    1.62125e+03   -4.39600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29288e+03    1.51124e+05    8.00392e+05   -4.44386e+04   -5.77351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23516e+04   -4.77542e+06    9.36293e+05   -3.83913e+06   -3.80538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01707e+02    9.41824e+01    4.95226e-06

           Step           Time
        8465000    16930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36853e+03    2.59967e+04    1.76164e+04    1.65930e+03   -4.42010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10511e+03    1.51205e+05    7.94774e+05   -4.43971e+04   -5.76483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22546e+04   -4.77267e+06    9.35262e+05   -3.83740e+06   -3.80538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.01331e+02    2.40330e+01    4.97666e-06

           Step           Time
        8470000    16940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59164e+03    2.66854e+04    1.77385e+04    1.57292e+03   -4.40357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08176e+03    1.50950e+05    7.97932e+05   -4.43947e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22351e+04   -4.77412e+06    9.36496e+05   -3.83763e+06   -3.80530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01309e+02    3.03842e+01    4.87383e-06

           Step           Time
        8475000    16950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41794e+03    2.61067e+04    1.79196e+04    1.60731e+03   -4.42850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13602e+03    1.50377e+05    8.00193e+05   -4.44436e+04   -5.77764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23122e+04   -4.78044e+06    9.37906e+05   -3.84253e+06   -3.80528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.01752e+02    2.85093e+01    4.85080e-06

           Step           Time
        8480000    16960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61806e+03    2.59411e+04    1.76873e+04    1.55616e+03   -4.23140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03798e+03    1.50119e+05    7.97423e+05   -4.43726e+04   -5.77159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20995e+04   -4.77772e+06    9.37004e+05   -3.84071e+06   -3.80529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.01109e+02   -1.00651e+01    4.82814e-06

           Step           Time
        8485000    16970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67306e+03    2.61229e+04    1.77001e+04    1.50912e+03   -4.35111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17129e+03    1.50877e+05    7.96403e+05   -4.43882e+04   -5.77070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20226e+04   -4.77696e+06    9.33542e+05   -3.84342e+06   -3.80524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.01250e+02   -3.92322e+00    4.73684e-06

           Step           Time
        8490000    16980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28542e+03    2.59429e+04    1.77176e+04    1.62072e+03   -4.36185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20764e+03    1.50665e+05    7.99150e+05   -4.44449e+04   -5.77385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25067e+04   -4.77756e+06    9.37433e+05   -3.84012e+06   -3.80522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.01764e+02    6.14851e+01    4.72919e-06

           Step           Time
        8495000    16990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46266e+03    2.60187e+04    1.77517e+04    1.63090e+03   -4.34731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14393e+03    1.51086e+05    7.99100e+05   -4.43428e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20401e+04   -4.77485e+06    9.36896e+05   -3.83795e+06   -3.80523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.00840e+02    1.14148e+01    4.86341e-06

           Step           Time
        8500000    17000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28315e+03    2.58175e+04    1.77007e+04    1.54543e+03   -4.24506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17484e+03    1.50333e+05    7.95075e+05   -4.43564e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20492e+04   -4.77724e+06    9.38479e+05   -3.83876e+06   -3.80526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.00963e+02   -7.54013e+01    5.02409e-06

           Step           Time
        8505000    17010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41983e+03    2.62860e+04    1.77792e+04    1.62440e+03   -4.45779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12425e+03    1.50306e+05    7.97333e+05   -4.44493e+04   -5.76853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21207e+04   -4.77445e+06    9.34734e+05   -3.83971e+06   -3.80512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.01804e+02    5.14419e+01    4.90391e-06

           Step           Time
        8510000    17020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38405e+03    2.56724e+04    1.76414e+04    1.58717e+03   -4.34143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26234e+03    1.50567e+05    7.96369e+05   -4.44496e+04   -5.76941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22374e+04   -4.77648e+06    9.36695e+05   -3.83979e+06   -3.80512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.01807e+02    1.66715e+01    4.92002e-06

           Step           Time
        8515000    17030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17660e+03    2.63619e+04    1.75666e+04    1.53675e+03   -4.26856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30692e+03    1.50815e+05    7.98146e+05   -4.44607e+04   -5.77486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19677e+04   -4.77971e+06    9.36423e+05   -3.84329e+06   -3.80507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.01908e+02    2.47965e+01    4.82672e-06

           Step           Time
        8520000    17040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19052e+03    2.61918e+04    1.76556e+04    1.58673e+03   -4.34704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27881e+03    1.50834e+05    8.00659e+05   -4.44681e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23781e+04   -4.77664e+06    9.37125e+05   -3.83952e+06   -3.80511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.01975e+02    9.06904e+01    4.88520e-06

           Step           Time
        8525000    17050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75460e+03    2.60104e+04    1.76767e+04    1.56533e+03   -4.33718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06022e+03    1.50835e+05    7.94302e+05   -4.43594e+04   -5.76234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20716e+04   -4.77076e+06    9.37568e+05   -3.83320e+06   -3.80513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.00989e+02   -5.39178e+01    4.88835e-06

           Step           Time
        8530000    17060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52275e+03    2.59031e+04    1.74867e+04    1.58545e+03   -4.28651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06233e+03    1.50858e+05    7.93870e+05   -4.43472e+04   -5.76825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23369e+04   -4.77726e+06    9.36343e+05   -3.84091e+06   -3.80509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.00879e+02   -6.75040e+01    4.72555e-06

           Step           Time
        8535000    17070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48209e+03    2.60319e+04    1.75864e+04    1.60925e+03   -4.29541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26349e+03    1.50467e+05    7.94227e+05   -4.43218e+04   -5.76439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25406e+04   -4.77280e+06    9.37487e+05   -3.83531e+06   -3.80513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.00650e+02   -2.65163e+01    4.88272e-06

           Step           Time
        8540000    17080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29358e+03    2.61544e+04    1.78210e+04    1.58796e+03   -4.41544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05632e+03    1.50854e+05    8.01623e+05   -4.44645e+04   -5.77630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19132e+04   -4.77787e+06    9.36790e+05   -3.84108e+06   -3.80510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.01942e+02    9.77456e+01    4.80775e-06

           Step           Time
        8545000    17090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44251e+03    2.61596e+04    1.77156e+04    1.53866e+03   -4.26987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24968e+03    1.50347e+05    7.96118e+05   -4.44198e+04   -5.76779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22541e+04   -4.77465e+06    9.35348e+05   -3.83931e+06   -3.80502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.01537e+02    9.19514e+00    4.81977e-06

           Step           Time
        8550000    17100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52407e+03    2.61084e+04    1.75299e+04    1.60793e+03   -4.31477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26864e+03    1.49616e+05    7.95631e+05   -4.44011e+04   -5.77062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25155e+04   -4.77853e+06    9.36704e+05   -3.84183e+06   -3.80503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.01367e+02   -1.46561e+01    4.90047e-06

           Step           Time
        8555000    17110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30175e+03    2.59380e+04    1.76947e+04    1.50957e+03   -4.42076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29587e+03    1.50526e+05    7.90722e+05   -4.43387e+04   -5.75653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23543e+04   -4.76895e+06    9.36928e+05   -3.83202e+06   -3.80502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.00802e+02   -5.05878e+01    4.90115e-06

           Step           Time
        8560000    17120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66934e+03    2.61887e+04    1.76953e+04    1.65152e+03   -4.30514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15528e+03    1.50150e+05    7.95719e+05   -4.43814e+04   -5.77066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23928e+04   -4.77772e+06    9.37374e+05   -3.84035e+06   -3.80494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.01188e+02   -5.60596e+01    5.01329e-06

           Step           Time
        8565000    17130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12029e+03    2.61727e+04    1.78095e+04    1.70992e+03   -4.29158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08541e+03    1.50794e+05    7.97561e+05   -4.44148e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23301e+04   -4.77797e+06    9.36535e+05   -3.84144e+06   -3.80494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.01491e+02    3.37131e+01    5.04322e-06

           Step           Time
        8570000    17140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73852e+03    2.62394e+04    1.77583e+04    1.63706e+03   -4.37035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07060e+03    1.50703e+05    7.91799e+05   -4.43881e+04   -5.76157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26254e+04   -4.77176e+06    9.38196e+05   -3.83356e+06   -3.80494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.01249e+02   -4.37711e+01    4.85716e-06

           Step           Time
        8575000    17150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34840e+03    2.69579e+04    1.76664e+04    1.58176e+03   -4.41330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18507e+03    1.49890e+05    7.95531e+05   -4.43746e+04   -5.76817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22870e+04   -4.77551e+06    9.36766e+05   -3.83875e+06   -3.80488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.01127e+02   -2.64272e+01    4.94082e-06

           Step           Time
        8580000    17160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71801e+03    2.65504e+04    1.77573e+04    1.69001e+03   -4.34087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19656e+03    1.50263e+05    7.97626e+05   -4.44232e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23442e+04   -4.77515e+06    9.37290e+05   -3.83786e+06   -3.80483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01568e+02    4.01674e+01    4.89151e-06

           Step           Time
        8585000    17170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22320e+03    2.59922e+04    1.75792e+04    1.62458e+03   -4.41180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35187e+03    1.50669e+05    7.99376e+05   -4.45036e+04   -5.77550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24745e+04   -4.77912e+06    9.37474e+05   -3.84165e+06   -3.80486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.02297e+02    9.37280e+01    4.79095e-06

           Step           Time
        8590000    17180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66516e+03    2.63069e+04    1.78971e+04    1.64799e+03   -4.38340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10016e+03    1.50373e+05    7.96875e+05   -4.43720e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21147e+04   -4.77373e+06    9.38621e+05   -3.83511e+06   -3.80483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.01104e+02    1.69108e+01    4.92921e-06

           Step           Time
        8595000    17190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54347e+03    2.62769e+04    1.76695e+04    1.60263e+03   -4.32139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05810e+03    1.50824e+05    8.01364e+05   -4.44430e+04   -5.77549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20615e+04   -4.77685e+06    9.35839e+05   -3.84102e+06   -3.80478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01747e+02    6.36346e+01    4.96085e-06

           Step           Time
        8600000    17200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61352e+03    2.56154e+04    1.78250e+04    1.62499e+03   -4.24385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25147e+03    1.50798e+05    7.96514e+05   -4.43435e+04   -5.76892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21586e+04   -4.77510e+06    9.37644e+05   -3.83746e+06   -3.80481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.00846e+02   -1.94923e+00    4.87033e-06

Writing checkpoint, step 8604200 at Sun Mar 24 14:21:56 2024


           Step           Time
        8605000    17210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48713e+03    2.63635e+04    1.76090e+04    1.57075e+03   -4.30161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34521e+03    1.50577e+05    7.95807e+05   -4.44248e+04   -5.76850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24034e+04   -4.77506e+06    9.36163e+05   -3.83890e+06   -3.80476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01582e+02    2.77958e+01    4.92632e-06

           Step           Time
        8610000    17220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50734e+03    2.62744e+04    1.74708e+04    1.57706e+03   -4.31817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15627e+03    1.50644e+05    7.98983e+05   -4.43350e+04   -5.77040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21481e+04   -4.77430e+06    9.35951e+05   -3.83835e+06   -3.80476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.00769e+02    3.83165e+01    4.94338e-06

           Step           Time
        8615000    17230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71018e+03    2.58792e+04    1.76210e+04    1.54727e+03   -4.27358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32364e+03    1.50582e+05    7.96129e+05   -4.43770e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22027e+04   -4.77485e+06    9.38650e+05   -3.83620e+06   -3.80466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.01149e+02   -1.01127e+01    4.87635e-06

           Step           Time
        8620000    17240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62854e+03    2.62553e+04    1.77058e+04    1.65532e+03   -4.26605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25660e+03    1.50985e+05    7.95609e+05   -4.44397e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20502e+04   -4.77701e+06    9.35296e+05   -3.84171e+06   -3.80465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.01717e+02   -1.49877e+01    4.87743e-06

           Step           Time
        8625000    17250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30823e+03    2.62108e+04    1.76962e+04    1.61392e+03   -4.32479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15004e+03    1.50436e+05    7.93681e+05   -4.44161e+04   -5.76885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19306e+04   -4.77856e+06    9.35506e+05   -3.84306e+06   -3.80471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.01503e+02   -4.87769e+01    4.85710e-06

           Step           Time
        8630000    17260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55653e+03    2.62184e+04    1.78001e+04    1.55209e+03   -4.36958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01301e+03    1.50621e+05    8.00180e+05   -4.44085e+04   -5.77598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21344e+04   -4.77869e+06    9.38589e+05   -3.84010e+06   -3.80473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.01434e+02    3.21035e+01    4.91434e-06

           Step           Time
        8635000    17270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39144e+03    2.62255e+04    1.76999e+04    1.60967e+03   -4.28978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25956e+03    1.50595e+05    7.95053e+05   -4.44431e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21720e+04   -4.77789e+06    9.35174e+05   -3.84272e+06   -3.80468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.01747e+02   -1.09271e+01    4.77993e-06

           Step           Time
        8640000    17280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64521e+03    2.57790e+04    1.75498e+04    1.61458e+03   -4.35002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14396e+03    1.50814e+05    7.99436e+05   -4.44367e+04   -5.77681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23168e+04   -4.78029e+06    9.38642e+05   -3.84165e+06   -3.80467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.01690e+02    3.40206e+01    4.86718e-06

           Step           Time
        8645000    17290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56383e+03    2.62706e+04    1.75508e+04    1.59130e+03   -4.45379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04121e+03    1.50191e+05    8.00891e+05   -4.44164e+04   -5.77745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19860e+04   -4.78023e+06    9.37874e+05   -3.84236e+06   -3.80462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.01506e+02    3.18040e+01    4.84687e-06

           Step           Time
        8650000    17300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54200e+03    2.59451e+04    1.75787e+04    1.62252e+03   -4.41853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96286e+03    1.50020e+05    7.95216e+05   -4.43761e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21270e+04   -4.77813e+06    9.35778e+05   -3.84235e+06   -3.80466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.01141e+02   -3.66715e+01    4.93365e-06

           Step           Time
        8655000    17310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53376e+03    2.56878e+04    1.76938e+04    1.62804e+03   -4.19412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12948e+03    1.50575e+05    7.96468e+05   -4.43894e+04   -5.77150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19294e+04   -4.77844e+06    9.37878e+05   -3.84056e+06   -3.80459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.01262e+02   -2.28594e+01    4.79340e-06

           Step           Time
        8660000    17320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14525e+03    2.62160e+04    1.77243e+04    1.55532e+03   -4.37328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24757e+03    1.50994e+05    7.96705e+05   -4.44173e+04   -5.77230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22797e+04   -4.77822e+06    9.38316e+05   -3.83990e+06   -3.80453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.01514e+02    8.57506e+00    4.81493e-06

           Step           Time
        8665000    17330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50401e+03    2.61953e+04    1.75457e+04    1.53372e+03   -4.24539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09596e+03    1.50670e+05    7.93454e+05   -4.44365e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22211e+04   -4.77891e+06    9.35889e+05   -3.84302e+06   -3.80444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.01688e+02   -6.57352e+01    4.81703e-06

           Step           Time
        8670000    17340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50383e+03    2.66987e+04    1.77200e+04    1.61619e+03   -4.41442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12303e+03    1.50717e+05    7.95926e+05   -4.43411e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22382e+04   -4.77452e+06    9.36389e+05   -3.83814e+06   -3.80449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.00824e+02   -3.90893e+01    4.89263e-06

           Step           Time
        8675000    17350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50105e+03    2.66607e+04    1.77436e+04    1.63979e+03   -4.28342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19040e+03    1.50529e+05    7.95232e+05   -4.43795e+04   -5.76630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23882e+04   -4.77308e+06    9.36880e+05   -3.83620e+06   -3.80439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.01172e+02   -1.97536e+01    4.87768e-06

           Step           Time
        8680000    17360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64902e+03    2.61046e+04    1.73853e+04    1.60501e+03   -4.23587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09631e+03    1.50353e+05    7.97209e+05   -4.44377e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22267e+04   -4.77883e+06    9.36890e+05   -3.84194e+06   -3.80442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.01699e+02   -1.05928e+00    4.75528e-06

           Step           Time
        8685000    17370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49026e+03    2.57777e+04    1.74838e+04    1.50232e+03   -4.25828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12103e+03    1.50502e+05    7.90943e+05   -4.43953e+04   -5.76553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21305e+04   -4.77824e+06    9.33228e+05   -3.84501e+06   -3.80440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11846e+02   -2.01315e+02   -1.12826e+02    4.87471e-06

           Step           Time
        8690000    17380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42964e+03    2.62980e+04    1.76681e+04    1.55245e+03   -4.48560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32223e+03    1.50756e+05    7.95019e+05   -4.44828e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20503e+04   -4.77767e+06    9.36781e+05   -3.84089e+06   -3.80434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.02108e+02    1.04561e+01    4.86823e-06

           Step           Time
        8695000    17390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59037e+03    2.64533e+04    1.76516e+04    1.62638e+03   -4.34167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02199e+03    1.50325e+05    7.94753e+05   -4.44077e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20339e+04   -4.77541e+06    9.38844e+05   -3.83657e+06   -3.80444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.01427e+02   -8.20543e+00    4.90020e-06

           Step           Time
        8700000    17400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30432e+03    2.59439e+04    1.78885e+04    1.64575e+03   -4.41342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14917e+03    1.50943e+05    7.95695e+05   -4.43882e+04   -5.76563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20173e+04   -4.77284e+06    9.37319e+05   -3.83552e+06   -3.80439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.01250e+02    1.02500e+01    4.89818e-06

           Step           Time
        8705000    17410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59496e+03    2.62739e+04    1.75346e+04    1.57781e+03   -4.36040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05735e+03    1.50720e+05    7.95828e+05   -4.43658e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23533e+04   -4.77627e+06    9.39597e+05   -3.83667e+06   -3.80436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.01047e+02   -2.77500e+01    4.83240e-06

           Step           Time
        8710000    17420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49584e+03    2.61798e+04    1.74805e+04    1.70446e+03   -4.36444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05969e+03    1.50848e+05    7.99086e+05   -4.44651e+04   -5.77337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22178e+04   -4.77713e+06    9.36266e+05   -3.84086e+06   -3.80426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.01948e+02    8.21576e+01    4.84507e-06

           Step           Time
        8715000    17430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25988e+03    2.63445e+04    1.75852e+04    1.56637e+03   -4.37644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33208e+03    1.50661e+05    7.97232e+05   -4.44148e+04   -5.76952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20283e+04   -4.77531e+06    9.34936e+05   -3.84037e+06   -3.80430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.01491e+02    3.35080e+01    4.96633e-06

           Step           Time
        8720000    17440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72585e+03    2.57866e+04    1.76440e+04    1.58963e+03   -4.18980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15034e+03    1.50780e+05    7.97738e+05   -4.44239e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22117e+04   -4.77642e+06    9.36649e+05   -3.83977e+06   -3.80429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01574e+02    1.62841e+01    4.84211e-06

           Step           Time
        8725000    17450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25872e+03    2.59136e+04    1.77162e+04    1.72129e+03   -4.43156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12228e+03    1.50723e+05    8.00136e+05   -4.44520e+04   -5.77871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20054e+04   -4.78200e+06    9.36033e+05   -3.84597e+06   -3.80427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.01829e+02    4.91278e+01    4.93248e-06

           Step           Time
        8730000    17460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46645e+03    2.58611e+04    1.77640e+04    1.63194e+03   -4.17226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19640e+03    1.50930e+05    7.96743e+05   -4.44193e+04   -5.77203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21828e+04   -4.77784e+06    9.36264e+05   -3.84158e+06   -3.80423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.01532e+02   -1.96292e+01    4.84050e-06

           Step           Time
        8735000    17470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74550e+03    2.63736e+04    1.76968e+04    1.62113e+03   -4.34394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07578e+03    1.50615e+05    7.98553e+05   -4.43903e+04   -5.76985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21746e+04   -4.77372e+06    9.39911e+05   -3.83381e+06   -3.80423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14079e+02   -2.01270e+02    1.60569e+01    4.83099e-06

           Step           Time
        8740000    17480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53359e+03    2.61162e+04    1.78010e+04    1.62754e+03   -4.47776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19505e+03    1.50216e+05    7.93226e+05   -4.43394e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20631e+04   -4.77724e+06    9.36084e+05   -3.84116e+06   -3.80426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.00809e+02   -7.50049e+01    4.67890e-06

           Step           Time
        8745000    17490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38428e+03    2.58724e+04    1.75410e+04    1.57739e+03   -4.24377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19358e+03    1.50719e+05    7.98462e+05   -4.44433e+04   -5.77785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18856e+04   -4.78290e+06    9.34936e+05   -3.84797e+06   -3.80416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.01750e+02    3.56151e+00    4.91574e-06

           Step           Time
        8750000    17500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54010e+03    2.61775e+04    1.76970e+04    1.56998e+03   -4.37092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12999e+03    1.50888e+05    7.96091e+05   -4.44022e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20711e+04   -4.77521e+06    9.39887e+05   -3.83533e+06   -3.80417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.01377e+02    1.35386e+01    4.89941e-06

           Step           Time
        8755000    17510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34299e+03    2.56898e+04    1.74583e+04    1.49733e+03   -4.37193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19284e+03    1.50797e+05    7.98368e+05   -4.44954e+04   -5.77585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21637e+04   -4.78121e+06    9.37354e+05   -3.84386e+06   -3.80418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.02223e+02    3.24622e+01    4.88798e-06

           Step           Time
        8760000    17520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34562e+03    2.54152e+04    1.78251e+04    1.56639e+03   -4.42856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16735e+03    1.50788e+05    7.96544e+05   -4.44893e+04   -5.77643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20607e+04   -4.78364e+06    9.34273e+05   -3.84936e+06   -3.80414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.02167e+02   -3.47464e+01    4.83415e-06

           Step           Time
        8765000    17530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52642e+03    2.55903e+04    1.77225e+04    1.56329e+03   -4.32340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20481e+03    1.50707e+05    7.98423e+05   -4.44650e+04   -5.77283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22262e+04   -4.77765e+06    9.34365e+05   -3.84329e+06   -3.80414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.01946e+02    3.87323e+01    4.91469e-06

           Step           Time
        8770000    17540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67036e+03    2.59282e+04    1.78773e+04    1.58840e+03   -4.49671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24733e+03    1.50035e+05    7.97371e+05   -4.43946e+04   -5.77040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21521e+04   -4.77642e+06    9.36457e+05   -3.83997e+06   -3.80408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.01309e+02    3.92819e+01    4.79663e-06

           Step           Time
        8775000    17550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63445e+03    2.64020e+04    1.76870e+04    1.58772e+03   -4.38225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20849e+03    1.50373e+05    7.95148e+05   -4.43835e+04   -5.76572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22239e+04   -4.77322e+06    9.36760e+05   -3.83646e+06   -3.80402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.01208e+02   -1.22357e+01    4.89102e-06

           Step           Time
        8780000    17560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58658e+03    2.60219e+04    1.76650e+04    1.58048e+03   -4.47114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19681e+03    1.50383e+05    7.99608e+05   -4.44376e+04   -5.77449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21464e+04   -4.77821e+06    9.37657e+05   -3.84055e+06   -3.80405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.01698e+02    5.87717e+01    4.87802e-06

           Step           Time
        8785000    17570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41222e+03    2.56828e+04    1.78991e+04    1.70535e+03   -4.33513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26252e+03    1.50795e+05    7.95039e+05   -4.44771e+04   -5.76932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21181e+04   -4.77722e+06    9.35781e+05   -3.84144e+06   -3.80397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.02056e+02    3.97253e+00    4.86207e-06

           Step           Time
        8790000    17580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54240e+03    2.57269e+04    1.76300e+04    1.60530e+03   -4.53278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15286e+03    1.50363e+05    7.98334e+05   -4.44706e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21992e+04   -4.77929e+06    9.36630e+05   -3.84266e+06   -3.80407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.01997e+02    2.40374e+01    4.92143e-06

           Step           Time
        8795000    17590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35279e+03    2.62418e+04    1.74643e+04    1.53081e+03   -4.37506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16348e+03    1.50710e+05    7.94969e+05   -4.43928e+04   -5.76503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22048e+04   -4.77316e+06    9.34158e+05   -3.83901e+06   -3.80397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.01292e+02    1.00162e+01    4.90988e-06

           Step           Time
        8800000    17600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39036e+03    2.61359e+04    1.75273e+04    1.56671e+03   -4.46632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04002e+03    1.50521e+05    7.95857e+05   -4.43427e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21593e+04   -4.77628e+06    9.38380e+05   -3.83790e+06   -3.80400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.00839e+02   -1.22937e+01    5.00659e-06

           Step           Time
        8805000    17610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72742e+03    2.57063e+04    1.79210e+04    1.59994e+03   -4.29903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03240e+03    1.50118e+05    7.92968e+05   -4.43798e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18437e+04   -4.77766e+06    9.34647e+05   -3.84302e+06   -3.80392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12320e+02   -2.01174e+02   -7.28432e+01    4.84095e-06

Writing checkpoint, step 8805100 at Sun Mar 24 14:36:56 2024


           Step           Time
        8810000    17620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40490e+03    2.58433e+04    1.74778e+04    1.50545e+03   -4.29397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27117e+03    1.50461e+05    7.93397e+05   -4.44364e+04   -5.77018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23433e+04   -4.78020e+06    9.37916e+05   -3.84229e+06   -3.80392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.01687e+02   -5.30262e+01    4.85075e-06

           Step           Time
        8815000    17630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52350e+03    2.55400e+04    1.77498e+04    1.80608e+03   -4.29015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21188e+03    1.50339e+05    7.96572e+05   -4.44474e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22077e+04   -4.77665e+06    9.35236e+05   -3.84142e+06   -3.80383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.01787e+02    1.26421e+01    4.77319e-06

           Step           Time
        8820000    17640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75171e+03    2.61989e+04    1.75959e+04    1.62067e+03   -4.33106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16491e+03    1.49941e+05    7.97375e+05   -4.43518e+04   -5.76807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17514e+04   -4.77435e+06    9.37052e+05   -3.83730e+06   -3.80387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.00921e+02    7.71286e+00    4.86624e-06

           Step           Time
        8825000    17650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71672e+03    2.60318e+04    1.79286e+04    1.54692e+03   -4.51302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17665e+03    1.49795e+05    7.95708e+05   -4.44156e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22768e+04   -4.77650e+06    9.37224e+05   -3.83928e+06   -3.80381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.01499e+02   -3.25749e+00    4.92467e-06

           Step           Time
        8830000    17660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38070e+03    2.63120e+04    1.77609e+04    1.60024e+03   -4.37112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18086e+03    1.50153e+05    7.99894e+05   -4.44568e+04   -5.77445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20631e+04   -4.77793e+06    9.37660e+05   -3.84027e+06   -3.80380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.01872e+02    6.66647e+01    4.85576e-06

           Step           Time
        8835000    17670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64663e+03    2.64438e+04    1.77421e+04    1.61385e+03   -4.37066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13619e+03    1.49942e+05    7.93880e+05   -4.44060e+04   -5.76484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24464e+04   -4.77377e+06    9.37329e+05   -3.83644e+06   -3.80375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.01412e+02   -3.03234e+01    4.94683e-06

           Step           Time
        8840000    17680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43269e+03    2.65378e+04    1.75909e+04    1.67771e+03   -4.43131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24679e+03    1.50238e+05    7.96187e+05   -4.43455e+04   -5.76931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22396e+04   -4.77594e+06    9.36318e+05   -3.83962e+06   -3.80372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.00864e+02   -8.50159e+00    4.72729e-06

           Step           Time
        8845000    17690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26164e+03    2.61509e+04    1.76132e+04    1.67477e+03   -4.41715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18848e+03    1.50577e+05    7.96004e+05   -4.44134e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24042e+04   -4.77825e+06    9.36975e+05   -3.84127e+06   -3.80372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.01479e+02    6.65970e+00    5.07145e-06

           Step           Time
        8850000    17700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49791e+03    2.66582e+04    1.76603e+04    1.59850e+03   -4.38332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25816e+03    1.49819e+05    7.96611e+05   -4.43991e+04   -5.76324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23409e+04   -4.76958e+06    9.39303e+05   -3.83028e+06   -3.80372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.01349e+02    4.65376e+01    4.97607e-06

           Step           Time
        8855000    17710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63864e+03    2.62869e+04    1.78355e+04    1.53030e+03   -4.35159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04696e+03    1.49873e+05    8.02115e+05   -4.44269e+04   -5.77810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21029e+04   -4.77945e+06    9.36259e+05   -3.84319e+06   -3.80363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.01601e+02    4.94709e+01    4.93007e-06

           Step           Time
        8860000    17720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47993e+03    2.61248e+04    1.76422e+04    1.61822e+03   -4.41566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09434e+03    1.50028e+05    7.94158e+05   -4.44165e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21588e+04   -4.77840e+06    9.36686e+05   -3.84172e+06   -3.80362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.01507e+02   -4.39728e+01    5.03623e-06

           Step           Time
        8865000    17730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24181e+03    2.57154e+04    1.76131e+04    1.69594e+03   -4.36409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32846e+03    1.50121e+05    7.95825e+05   -4.43959e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22396e+04   -4.77813e+06    9.38318e+05   -3.83981e+06   -3.80363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.01320e+02   -7.20454e+00    4.96567e-06

           Step           Time
        8870000    17740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40472e+03    2.57641e+04    1.74595e+04    1.63958e+03   -4.25307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17875e+03    1.50619e+05    7.94110e+05   -4.43737e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21830e+04   -4.77624e+06    9.36414e+05   -3.83982e+06   -3.80353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.01119e+02   -2.90577e+01    4.96687e-06

           Step           Time
        8875000    17750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36120e+03    2.61760e+04    1.75055e+04    1.61583e+03   -4.40009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10890e+03    1.50995e+05    7.99905e+05   -4.44826e+04   -5.77295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23470e+04   -4.77582e+06    9.37432e+05   -3.83839e+06   -3.80355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.02106e+02    7.64064e+01    4.97847e-06

           Step           Time
        8880000    17760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82036e+03    2.57477e+04    1.78392e+04    1.61630e+03   -4.44776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15794e+03    1.50516e+05    7.91563e+05   -4.43741e+04   -5.76687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21426e+04   -4.77829e+06    9.36145e+05   -3.84214e+06   -3.80355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.01123e+02   -8.94949e+01    4.95412e-06

           Step           Time
        8885000    17770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39540e+03    2.63317e+04    1.75913e+04    1.63056e+03   -4.36959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06851e+03    1.50288e+05    7.95085e+05   -4.44134e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21034e+04   -4.77660e+06    9.37904e+05   -3.83869e+06   -3.80353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.01479e+02   -1.95012e+01    5.03800e-06

           Step           Time
        8890000    17780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38209e+03    2.57438e+04    1.78008e+04    1.60116e+03   -4.33926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22343e+03    1.50204e+05    7.94719e+05   -4.43980e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20976e+04   -4.77868e+06    9.36792e+05   -3.84189e+06   -3.80352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.01339e+02   -2.81978e+01    5.01028e-06

           Step           Time
        8895000    17790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76672e+03    2.61608e+04    1.77068e+04    1.48129e+03   -4.51910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88198e+03    1.50059e+05    7.99884e+05   -4.44291e+04   -5.77513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22300e+04   -4.77891e+06    9.37019e+05   -3.84189e+06   -3.80350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.01621e+02    1.55553e+01    4.99711e-06

           Step           Time
        8900000    17800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43833e+03    2.59408e+04    1.79861e+04    1.65743e+03   -4.60055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24825e+03    1.50318e+05    7.96600e+05   -4.43477e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24149e+04   -4.77672e+06    9.36944e+05   -3.83978e+06   -3.80345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.00884e+02   -1.40981e+00    4.93259e-06

           Step           Time
        8905000    17810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60466e+03    2.60667e+04    1.75585e+04    1.63154e+03   -4.42006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07036e+03    1.50584e+05    7.89365e+05   -4.43954e+04   -5.76364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22625e+04   -4.77731e+06    9.36740e+05   -3.84057e+06   -3.80345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.01316e+02   -1.34597e+02    5.06611e-06

           Step           Time
        8910000    17820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33639e+03    2.57125e+04    1.75909e+04    1.65909e+03   -4.45717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17434e+03    1.50654e+05    8.02543e+05   -4.44395e+04   -5.77890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22130e+04   -4.77991e+06    9.35158e+05   -3.84475e+06   -3.80334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.01715e+02    9.42894e+01    5.07122e-06

           Step           Time
        8915000    17830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56564e+03    2.57228e+04    1.76207e+04    1.64985e+03   -4.50435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09743e+03    1.51023e+05    7.96777e+05   -4.44374e+04   -5.77104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23159e+04   -4.77721e+06    9.38727e+05   -3.83848e+06   -3.80338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13684e+02   -2.01696e+02    7.11389e+00    4.91260e-06

           Step           Time
        8920000    17840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67725e+03    2.61601e+04    1.75710e+04    1.65975e+03   -4.51101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19416e+03    1.50303e+05    7.94089e+05   -4.44239e+04   -5.76659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22861e+04   -4.77558e+06    9.35131e+05   -3.84045e+06   -3.80332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.01573e+02   -2.00497e+01    5.02870e-06

           Step           Time
        8925000    17850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73608e+03    2.60622e+04    1.74504e+04    1.61782e+03   -4.43837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03270e+03    1.49913e+05    8.00366e+05   -4.44229e+04   -5.77316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20428e+04   -4.77681e+06    9.41451e+05   -3.83535e+06   -3.80339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14594e+02   -2.01564e+02    5.85107e+01    4.99012e-06

           Step           Time
        8930000    17860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27866e+03    2.59558e+04    1.74874e+04    1.61408e+03   -4.40606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14219e+03    1.49831e+05    7.97950e+05   -4.44052e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20183e+04   -4.77851e+06    9.36723e+05   -3.84179e+06   -3.80333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01404e+02    1.22366e+01    4.86756e-06

           Step           Time
        8935000    17870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38135e+03    2.58720e+04    1.76799e+04    1.66108e+03   -4.46663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97432e+03    1.50487e+05    7.96325e+05   -4.44113e+04   -5.76620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22704e+04   -4.77343e+06    9.34818e+05   -3.83861e+06   -3.80335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.01460e+02   -1.12182e+01    4.96592e-06

           Step           Time
        8940000    17880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58737e+03    2.62510e+04    1.75743e+04    1.49603e+03   -4.44886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18004e+03    1.49968e+05    7.98115e+05   -4.43977e+04   -5.76927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23753e+04   -4.77457e+06    9.36410e+05   -3.83816e+06   -3.80329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.01336e+02    4.22133e+01    4.92372e-06

           Step           Time
        8945000    17890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46519e+03    2.57971e+04    1.76810e+04    1.62139e+03   -4.53258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23890e+03    1.50432e+05    7.98402e+05   -4.44203e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20062e+04   -4.77753e+06    9.32607e+05   -3.84492e+06   -3.80328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11639e+02   -2.01541e+02    3.06978e+01    4.92245e-06

           Step           Time
        8950000    17900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45781e+03    2.59348e+04    1.77861e+04    1.64876e+03   -4.29358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10659e+03    1.49815e+05    7.98742e+05   -4.43973e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19830e+04   -4.77804e+06    9.35988e+05   -3.84205e+06   -3.80324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01333e+02    3.33372e+01    4.96644e-06

           Step           Time
        8955000    17910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60656e+03    2.63767e+04    1.77024e+04    1.58505e+03   -4.43565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10472e+03    1.50273e+05    7.92862e+05   -4.43582e+04   -5.76401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22219e+04   -4.77408e+06    9.37973e+05   -3.83610e+06   -3.80318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.00979e+02   -5.05091e+01    5.01596e-06

           Step           Time
        8960000    17920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49426e+03    2.60505e+04    1.80047e+04    1.61291e+03   -4.41628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19703e+03    1.51197e+05    7.95980e+05   -4.45215e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22939e+04   -4.77492e+06    9.39077e+05   -3.83584e+06   -3.80321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.02459e+02    3.19265e+01    4.96409e-06

           Step           Time
        8965000    17930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33667e+03    2.59384e+04    1.76237e+04    1.64803e+03   -4.44434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04571e+03    1.50992e+05    7.97014e+05   -4.44107e+04   -5.76711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24013e+04   -4.77297e+06    9.39635e+05   -3.83333e+06   -3.80323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.01454e+02    3.04393e+01    4.98532e-06

           Step           Time
        8970000    17940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68916e+03    2.60466e+04    1.76530e+04    1.61797e+03   -4.26476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04322e+03    1.50904e+05    7.96745e+05   -4.44182e+04   -5.77093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22774e+04   -4.77664e+06    9.38490e+05   -3.83815e+06   -3.80319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.01523e+02    4.79471e+00    5.05980e-06

           Step           Time
        8975000    17950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63668e+03    2.62897e+04    1.76517e+04    1.59688e+03   -4.37439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98216e+03    1.50688e+05    7.95171e+05   -4.44601e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23750e+04   -4.77539e+06    9.36476e+05   -3.83892e+06   -3.80314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01902e+02    3.53989e-01    4.98415e-06

           Step           Time
        8980000    17960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38718e+03    2.63424e+04    1.76366e+04    1.55561e+03   -4.38645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11211e+03    1.50664e+05    7.95916e+05   -4.43410e+04   -5.76621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25663e+04   -4.77275e+06    9.35436e+05   -3.83732e+06   -3.80314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.00823e+02   -8.41751e-01    4.83343e-06

           Step           Time
        8985000    17970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28438e+03    2.56327e+04    1.76308e+04    1.60003e+03   -4.45465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21916e+03    1.50455e+05    7.93719e+05   -4.43962e+04   -5.76910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23286e+04   -4.77908e+06    9.35635e+05   -3.84344e+06   -3.80318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01323e+02   -3.00292e+01    4.98423e-06

           Step           Time
        8990000    17980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54283e+03    2.60761e+04    1.76531e+04    1.65756e+03   -4.41093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17984e+03    1.49874e+05    7.94634e+05   -4.44170e+04   -5.76584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23330e+04   -4.77472e+06    9.36019e+05   -3.83870e+06   -3.80316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.01511e+02   -1.05722e+01    4.91246e-06

           Step           Time
        8995000    17990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25836e+03    2.62204e+04    1.75200e+04    1.52719e+03   -4.33955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17629e+03    1.49997e+05    7.98391e+05   -4.43889e+04   -5.77309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20730e+04   -4.77865e+06    9.36305e+05   -3.84235e+06   -3.80316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01257e+02    2.13520e+01    4.96006e-06

           Step           Time
        9000000    18000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26742e+03    2.61609e+04    1.76988e+04    1.63684e+03   -4.27546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20308e+03    1.50442e+05    7.97388e+05   -4.43894e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22357e+04   -4.77558e+06    9.38266e+05   -3.83731e+06   -3.80315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.01261e+02    2.59115e+01    4.93617e-06

Writing checkpoint, step 9001000 at Sun Mar 24 14:51:56 2024


           Step           Time
        9005000    18010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32169e+03    2.57489e+04    1.75771e+04    1.66799e+03   -4.34783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14675e+03    1.50861e+05    7.98101e+05   -4.43612e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25815e+04   -4.77506e+06    9.37412e+05   -3.83764e+06   -3.80314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.01006e+02    4.13965e+01    4.94299e-06

           Step           Time
        9010000    18020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48884e+03    2.63863e+04    1.75377e+04    1.65030e+03   -4.34229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26295e+03    1.50168e+05    7.94743e+05   -4.44305e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20981e+04   -4.77815e+06    9.34880e+05   -3.84328e+06   -3.80304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.01634e+02    4.34084e+00    5.02679e-06

           Step           Time
        9015000    18030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60302e+03    2.63629e+04    1.76302e+04    1.67852e+03   -4.35838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08788e+03    1.50777e+05    7.97166e+05   -4.44151e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21793e+04   -4.77626e+06    9.38508e+05   -3.83775e+06   -3.80298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.01494e+02    1.77094e+01    4.91414e-06

           Step           Time
        9020000    18040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80705e+03    2.60720e+04    1.75532e+04    1.60141e+03   -4.41643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09682e+03    1.50870e+05    7.94347e+05   -4.43916e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22158e+04   -4.77895e+06    9.38760e+05   -3.84019e+06   -3.80298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.01281e+02   -4.92064e+01    5.00155e-06

           Step           Time
        9025000    18050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32154e+03    2.56884e+04    1.77353e+04    1.56321e+03   -4.26205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02507e+03    1.50805e+05    7.95717e+05   -4.43375e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21717e+04   -4.77511e+06    9.34836e+05   -3.84027e+06   -3.80296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.00792e+02   -2.96915e+01    5.03798e-06

           Step           Time
        9030000    18060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28244e+03    2.57896e+04    1.75676e+04    1.56018e+03   -4.36970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13827e+03    1.50871e+05    7.98842e+05   -4.44736e+04   -5.77735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21948e+04   -4.78194e+06    9.38539e+05   -3.84340e+06   -3.80304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.02025e+02    2.30909e+01    5.08730e-06

           Step           Time
        9035000    18070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28429e+03    2.59570e+04    1.76132e+04    1.59697e+03   -4.40700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34654e+03    1.50731e+05    7.96554e+05   -4.44224e+04   -5.76994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22475e+04   -4.77644e+06    9.34603e+05   -3.84183e+06   -3.80294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.01560e+02    3.27401e+01    4.88864e-06

           Step           Time
        9040000    18080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74265e+03    2.64918e+04    1.78264e+04    1.73880e+03   -4.38949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23513e+03    1.50056e+05    7.93288e+05   -4.44061e+04   -5.75848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25250e+04   -4.76737e+06    9.37335e+05   -3.83003e+06   -3.80294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.01412e+02    1.00394e+01    5.02489e-06

           Step           Time
        9045000    18090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38846e+03    2.65403e+04    1.75066e+04    1.59027e+03   -4.46441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97623e+03    1.50573e+05    7.97209e+05   -4.44358e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23407e+04   -4.77633e+06    9.38776e+05   -3.83756e+06   -3.80286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.01681e+02    1.77533e+01    4.99385e-06

           Step           Time
        9050000    18100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47348e+03    2.66330e+04    1.77753e+04    1.57383e+03   -4.48462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02215e+03    1.50927e+05    7.98084e+05   -4.44258e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24293e+04   -4.77414e+06    9.38853e+05   -3.83528e+06   -3.80283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.01591e+02    3.14750e+01    4.91264e-06

           Step           Time
        9055000    18110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58566e+03    2.59779e+04    1.75460e+04    1.60504e+03   -4.41453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11304e+03    1.50922e+05    7.96168e+05   -4.44411e+04   -5.77444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21586e+04   -4.78122e+06    9.36653e+05   -3.84456e+06   -3.80284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.01730e+02   -2.44328e+01    4.90701e-06

           Step           Time
        9060000    18120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64663e+03    2.65130e+04    1.78148e+04    1.68931e+03   -4.46772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09981e+03    1.50099e+05    7.96230e+05   -4.44607e+04   -5.77115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22199e+04   -4.77776e+06    9.38350e+05   -3.83941e+06   -3.80279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.01907e+02    2.63845e+01    4.95122e-06

           Step           Time
        9065000    18130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45194e+03    2.65522e+04    1.76919e+04    1.53165e+03   -4.46354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25713e+03    1.50276e+05    7.96004e+05   -4.44484e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20958e+04   -4.77425e+06    9.38112e+05   -3.83614e+06   -3.80275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.01796e+02    6.53339e+01    4.97913e-06

           Step           Time
        9070000    18140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32117e+03    2.59530e+04    1.78885e+04    1.61440e+03   -4.43427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13643e+03    1.50305e+05    8.00226e+05   -4.43992e+04   -5.77924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21988e+04   -4.78243e+06    9.34046e+05   -3.84839e+06   -3.80274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12119e+02   -2.01350e+02    3.62569e+01    4.98777e-06

           Step           Time
        9075000    18150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43426e+03    2.58767e+04    1.77400e+04    1.54571e+03   -4.41343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17802e+03    1.50026e+05    7.96722e+05   -4.43616e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22358e+04   -4.77526e+06    9.35180e+05   -3.84008e+06   -3.80271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.01009e+02    3.51559e+00    5.00383e-06

           Step           Time
        9080000    18160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48432e+03    2.63940e+04    1.76017e+04    1.52151e+03   -4.35578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97932e+03    1.50136e+05    8.00156e+05   -4.43789e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23252e+04   -4.77506e+06    9.35097e+05   -3.83997e+06   -3.80267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.01166e+02    2.23481e+01    4.94801e-06

           Step           Time
        9085000    18170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40602e+03    2.58859e+04    1.75836e+04    1.64727e+03   -4.36937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07409e+03    1.50465e+05    7.98555e+05   -4.43393e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21607e+04   -4.77546e+06    9.39399e+05   -3.83606e+06   -3.80272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13908e+02   -2.00808e+02    2.50726e+01    5.07027e-06

           Step           Time
        9090000    18180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53478e+03    2.61736e+04    1.75563e+04    1.64272e+03   -4.33840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18579e+03    1.50382e+05    7.94879e+05   -4.44006e+04   -5.76789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20633e+04   -4.77621e+06    9.38833e+05   -3.83738e+06   -3.80270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.01363e+02    4.84595e+00    5.06207e-06

           Step           Time
        9095000    18190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61997e+03    2.54787e+04    1.75025e+04    1.60093e+03   -4.46123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08134e+03    1.50459e+05    8.00785e+05   -4.44576e+04   -5.78052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20846e+04   -4.78383e+06    9.33149e+05   -3.85068e+06   -3.80265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11820e+02   -2.01879e+02    3.35395e+01    4.97826e-06

           Step           Time
        9100000    18200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41857e+03    2.64572e+04    1.77069e+04    1.51098e+03   -4.51802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16564e+03    1.50207e+05    7.94591e+05   -4.44478e+04   -5.76663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20676e+04   -4.77547e+06    9.35764e+05   -3.83971e+06   -3.80258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.01791e+02    4.42818e+00    5.05997e-06

           Step           Time
        9105000    18210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38865e+03    2.61843e+04    1.76947e+04    1.67785e+03   -4.48634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18392e+03    1.50976e+05    7.96275e+05   -4.44240e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22083e+04   -4.77553e+06    9.35925e+05   -3.83960e+06   -3.80255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01575e+02    1.69434e+01    5.07237e-06

           Step           Time
        9110000    18220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26504e+03    2.58426e+04    1.77681e+04    1.74426e+03   -4.37432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11705e+03    1.50098e+05    7.98675e+05   -4.44319e+04   -5.77445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21355e+04   -4.77961e+06    9.37471e+05   -3.84214e+06   -3.80254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.01646e+02    1.07497e+01    4.87909e-06

           Step           Time
        9115000    18230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58728e+03    2.62229e+04    1.77174e+04    1.56060e+03   -4.38558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05359e+03    1.50543e+05    7.94348e+05   -4.44431e+04   -5.76346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23293e+04   -4.77193e+06    9.37636e+05   -3.83429e+06   -3.80254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.01748e+02    2.06619e+01    5.06553e-06

           Step           Time
        9120000    18240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08775e+03    2.61222e+04    1.75548e+04    1.65694e+03   -4.36236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04885e+03    1.50614e+05    7.99631e+05   -4.44264e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23506e+04   -4.77952e+06    9.35433e+05   -3.84408e+06   -3.80250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.01596e+02    3.37699e+01    5.03459e-06

           Step           Time
        9125000    18250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53708e+03    2.63279e+04    1.76984e+04    1.50196e+03   -4.34184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09078e+03    1.50586e+05    7.97131e+05   -4.44045e+04   -5.77144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21401e+04   -4.77717e+06    9.36272e+05   -3.84090e+06   -3.80244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.01398e+02   -3.31514e+00    4.98996e-06

           Step           Time
        9130000    18260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24058e+03    2.59012e+04    1.77840e+04    1.62931e+03   -4.47007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20996e+03    1.49609e+05    7.94811e+05   -4.44164e+04   -5.76423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22426e+04   -4.77369e+06    9.36972e+05   -3.83672e+06   -3.80249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.01506e+02   -1.79213e+01    4.90994e-06

           Step           Time
        9135000    18270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77391e+03    2.62853e+04    1.73552e+04    1.62314e+03   -4.52273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06942e+03    1.49463e+05    7.94351e+05   -4.43613e+04   -5.76471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21760e+04   -4.77450e+06    9.40513e+05   -3.83398e+06   -3.80242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14281e+02   -2.01007e+02   -2.79810e+01    5.09075e-06

           Step           Time
        9140000    18280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47094e+03    2.59471e+04    1.75338e+04    1.56443e+03   -4.33335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04728e+03    1.50149e+05    7.97156e+05   -4.43872e+04   -5.76968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25023e+04   -4.77603e+06    9.33690e+05   -3.84234e+06   -3.80240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12000e+02   -2.01241e+02   -6.63055e+00    5.11971e-06

           Step           Time
        9145000    18290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79256e+03    2.63430e+04    1.76604e+04    1.60169e+03   -4.26358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06789e+03    1.49628e+05    7.97389e+05   -4.44286e+04   -5.77066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23222e+04   -4.77655e+06    9.36244e+05   -3.84031e+06   -3.80228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.01616e+02    9.64345e+00    4.82887e-06

           Step           Time
        9150000    18300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49533e+03    2.61035e+04    1.77184e+04    1.62569e+03   -4.38162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08268e+03    1.50653e+05    7.96526e+05   -4.43515e+04   -5.76719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22328e+04   -4.77349e+06    9.38796e+05   -3.83469e+06   -3.80233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.00918e+02   -1.48727e+01    5.09703e-06

           Step           Time
        9155000    18310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92568e+03    2.61624e+04    1.75505e+04    1.58759e+03   -4.50192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13662e+03    1.51127e+05    7.99592e+05   -4.44604e+04   -5.77861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21329e+04   -4.78235e+06    9.37303e+05   -3.84505e+06   -3.80233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.01905e+02    8.06547e+01    4.93375e-06

           Step           Time
        9160000    18320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31663e+03    2.61814e+04    1.74848e+04    1.60919e+03   -4.36682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25649e+03    1.50851e+05    8.03780e+05   -4.44468e+04   -5.77782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20919e+04   -4.77706e+06    9.35451e+05   -3.84161e+06   -3.80224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.01781e+02    1.09953e+02    5.04555e-06

           Step           Time
        9165000    18330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34262e+03    2.57256e+04    1.75684e+04    1.65185e+03   -4.33185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08818e+03    1.50355e+05    7.95740e+05   -4.43559e+04   -5.77017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21602e+04   -4.77822e+06    9.36211e+05   -3.84201e+06   -3.80233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.00958e+02   -6.09064e+01    5.00627e-06

           Step           Time
        9170000    18340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44102e+03    2.60083e+04    1.75702e+04    1.62728e+03   -4.40143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29237e+03    1.50498e+05    7.94634e+05   -4.43466e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21063e+04   -4.77571e+06    9.39513e+05   -3.83620e+06   -3.80227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.00874e+02   -2.07114e+01    5.02405e-06

           Step           Time
        9175000    18350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35426e+03    2.65242e+04    1.76846e+04    1.61433e+03   -4.47094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12202e+03    1.50047e+05    7.94261e+05   -4.44203e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20811e+04   -4.77676e+06    9.32746e+05   -3.84401e+06   -3.80219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11685e+02   -2.01541e+02   -3.33220e+01    5.01249e-06

           Step           Time
        9180000    18360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52362e+03    2.53068e+04    1.76603e+04    1.56886e+03   -4.31346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06057e+03    1.50438e+05    7.95399e+05   -4.44459e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19040e+04   -4.77823e+06    9.35248e+05   -3.84298e+06   -3.80222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.01773e+02   -1.30383e+01    4.92485e-06

           Step           Time
        9185000    18370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62499e+03    2.63378e+04    1.77864e+04    1.57718e+03   -4.40870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05149e+03    1.50523e+05    7.96968e+05   -4.43359e+04   -5.76733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22199e+04   -4.77299e+06    9.35836e+05   -3.83715e+06   -3.80220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.00777e+02   -1.18252e+01    4.91357e-06

           Step           Time
        9190000    18380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65034e+03    2.64623e+04    1.78114e+04    1.60364e+03   -4.36246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01153e+03    1.50679e+05    7.95100e+05   -4.43307e+04   -5.76130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23724e+04   -4.76830e+06    9.38829e+05   -3.82947e+06   -3.80213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.00730e+02   -6.13132e+00    4.97512e-06

Writing checkpoint, step 9193800 at Sun Mar 24 15:06:56 2024


           Step           Time
        9195000    18390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30295e+03    2.64487e+04    1.77644e+04    1.65215e+03   -4.34111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16390e+03    1.50583e+05    7.97175e+05   -4.43580e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22936e+04   -4.77399e+06    9.37440e+05   -3.83655e+06   -3.80215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.00977e+02    1.93828e+00    4.86164e-06

           Step           Time
        9200000    18400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48112e+03    2.60919e+04    1.74783e+04    1.51606e+03   -4.25924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04135e+03    1.50268e+05    7.98875e+05   -4.44082e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18868e+04   -4.77877e+06    9.34756e+05   -3.84401e+06   -3.80214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01431e+02    1.74949e+01    4.99333e-06

           Step           Time
        9205000    18410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45574e+03    2.62592e+04    1.78341e+04    1.54507e+03   -4.44674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08595e+03    1.50104e+05    7.95608e+05   -4.43894e+04   -5.76681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21410e+04   -4.77462e+06    9.37759e+05   -3.83686e+06   -3.80208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.01261e+02   -1.53370e+01    4.98127e-06

           Step           Time
        9210000    18420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38266e+03    2.62637e+04    1.78100e+04    1.54757e+03   -4.41736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19564e+03    1.50697e+05    7.93311e+05   -4.43584e+04   -5.76076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22358e+04   -4.77009e+06    9.32767e+05   -3.83732e+06   -3.80203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11692e+02   -2.00981e+02    1.31655e+01    5.03084e-06

           Step           Time
        9215000    18430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48209e+03    2.58551e+04    1.76044e+04    1.58172e+03   -4.46470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22301e+03    1.50977e+05    7.96042e+05   -4.45080e+04   -5.77427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19857e+04   -4.78150e+06    9.34238e+05   -3.84726e+06   -3.80200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.02337e+02    6.99767e+00    4.85233e-06

           Step           Time
        9220000    18440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46639e+03    2.63647e+04    1.77381e+04    1.73363e+03   -4.55746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20569e+03    1.50513e+05    7.98933e+05   -4.43676e+04   -5.76878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22189e+04   -4.77253e+06    9.35652e+05   -3.83688e+06   -3.80199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.01064e+02    6.01532e+01    4.87746e-06

           Step           Time
        9225000    18450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47588e+03    2.59754e+04    1.77185e+04    1.74811e+03   -4.47694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13482e+03    1.50796e+05    7.98442e+05   -4.44088e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24121e+04   -4.77561e+06    9.39468e+05   -3.83614e+06   -3.80203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.01437e+02    1.95061e+01    4.92945e-06

           Step           Time
        9230000    18460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58066e+03    2.59030e+04    1.78336e+04    1.59712e+03   -4.38276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18574e+03    1.51391e+05    7.92108e+05   -4.43111e+04   -5.76103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19650e+04   -4.77116e+06    9.37622e+05   -3.83353e+06   -3.80203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.00552e+02   -5.87529e+01    5.04590e-06

           Step           Time
        9235000    18470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46598e+03    2.58125e+04    1.77636e+04    1.65211e+03   -4.45167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11323e+03    1.50883e+05    7.91751e+05   -4.44478e+04   -5.76700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22639e+04   -4.77820e+06    9.34989e+05   -3.84321e+06   -3.80195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01791e+02   -3.55227e+01    5.02294e-06

           Step           Time
        9240000    18480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39263e+03    2.65119e+04    1.75995e+04    1.63181e+03   -4.35014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20846e+03    1.50744e+05    7.95113e+05   -4.43529e+04   -5.76629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19438e+04   -4.77384e+06    9.34659e+05   -3.83919e+06   -3.80195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.00931e+02   -1.12641e+01    4.99881e-06

           Step           Time
        9245000    18490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38032e+03    2.62312e+04    1.78139e+04    1.64103e+03   -4.47556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19871e+03    1.50385e+05    7.99718e+05   -4.43634e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20808e+04   -4.77384e+06    9.36667e+05   -3.83717e+06   -3.80193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.01025e+02    3.23606e+01    4.96706e-06

           Step           Time
        9250000    18500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29271e+03    2.62410e+04    1.77389e+04    1.66617e+03   -4.44813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08293e+03    1.50723e+05    7.97344e+05   -4.44070e+04   -5.76431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22185e+04   -4.76986e+06    9.37181e+05   -3.83268e+06   -3.80189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.01421e+02    4.35373e+01    5.00399e-06

           Step           Time
        9255000    18510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38771e+03    2.62617e+04    1.77008e+04    1.55404e+03   -4.44875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16006e+03    1.51351e+05    7.97818e+05   -4.44176e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20440e+04   -4.77833e+06    9.34883e+05   -3.84344e+06   -3.80186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.01516e+02    1.11479e+01    5.02086e-06

           Step           Time
        9260000    18520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36895e+03    2.62020e+04    1.77843e+04    1.59531e+03   -4.43484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19768e+03    1.50733e+05    8.00478e+05   -4.44543e+04   -5.77752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20029e+04   -4.78005e+06    9.37599e+05   -3.84245e+06   -3.80181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.01850e+02    7.75381e+01    5.05161e-06

           Step           Time
        9265000    18530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36674e+03    2.65346e+04    1.77201e+04    1.57230e+03   -4.40833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98869e+03    1.50203e+05    7.98005e+05   -4.43992e+04   -5.77558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21538e+04   -4.78085e+06    9.39394e+05   -3.84145e+06   -3.80188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13907e+02   -2.01350e+02   -2.46305e+01    5.24475e-06

           Step           Time
        9270000    18540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68784e+03    2.60925e+04    1.76635e+04    1.53284e+03   -4.45249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20791e+03    1.50438e+05    7.97595e+05   -4.44506e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23583e+04   -4.77446e+06    9.35423e+05   -3.83904e+06   -3.80181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01816e+02    4.35360e+01    5.15815e-06

           Step           Time
        9275000    18550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46937e+03    2.59594e+04    1.74289e+04    1.63748e+03   -4.34519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21110e+03    1.50376e+05    7.96583e+05   -4.44118e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20333e+04   -4.78123e+06    9.34443e+05   -3.84679e+06   -3.80186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.01464e+02   -1.10921e+01    4.99465e-06

           Step           Time
        9280000    18560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50684e+03    2.57225e+04    1.75715e+04    1.64584e+03   -4.35885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14054e+03    1.50508e+05    7.94390e+05   -4.43770e+04   -5.76725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21826e+04   -4.77632e+06    9.35938e+05   -3.84038e+06   -3.80181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.01149e+02   -1.77936e+01    5.05839e-06

           Step           Time
        9285000    18570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26923e+03    2.64888e+04    1.75257e+04    1.58141e+03   -4.36815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28444e+03    1.50959e+05    7.95231e+05   -4.44122e+04   -5.76569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23811e+04   -4.77275e+06    9.36908e+05   -3.83584e+06   -3.80172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.01468e+02    1.64874e+01    5.08139e-06

           Step           Time
        9290000    18580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43291e+03    2.58116e+04    1.76055e+04    1.67299e+03   -4.37132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13838e+03    1.50424e+05    7.96156e+05   -4.43985e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23282e+04   -4.77603e+06    9.37011e+05   -3.83902e+06   -3.80171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01344e+02   -1.50841e+01    5.03383e-06

           Step           Time
        9295000    18590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37177e+03    2.64334e+04    1.76768e+04    1.70253e+03   -4.45253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08840e+03    1.50607e+05    7.94167e+05   -4.43741e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20888e+04   -4.77708e+06    9.35298e+05   -3.84179e+06   -3.80171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.01123e+02   -3.67306e+01    5.04371e-06

           Step           Time
        9300000    18600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37200e+03    2.60600e+04    1.77066e+04    1.73911e+03   -4.42282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99059e+03    1.50455e+05    7.95421e+05   -4.43851e+04   -5.76658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22259e+04   -4.77442e+06    9.35373e+05   -3.83905e+06   -3.80163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.01222e+02   -2.03268e+01    5.31019e-06

           Step           Time
        9305000    18610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68918e+03    2.58207e+04    1.75781e+04    1.59347e+03   -4.29218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11093e+03    1.50655e+05    7.95666e+05   -4.44492e+04   -5.76818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20725e+04   -4.77573e+06    9.33897e+05   -3.84184e+06   -3.80158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.01803e+02    8.63652e+00    4.97016e-06

           Step           Time
        9310000    18620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36321e+03    2.59174e+04    1.78868e+04    1.66960e+03   -4.46160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11868e+03    1.50578e+05    7.97184e+05   -4.43803e+04   -5.76775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22257e+04   -4.77365e+06    9.37169e+05   -3.83648e+06   -3.80160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.01178e+02    1.77252e+01    4.95889e-06

           Step           Time
        9315000    18630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54277e+03    2.59359e+04    1.78106e+04    1.78325e+03   -4.46584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24428e+03    1.50067e+05    8.01591e+05   -4.44560e+04   -5.77672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21127e+04   -4.77856e+06    9.36618e+05   -3.84194e+06   -3.80152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.01865e+02    8.76790e+01    4.87592e-06

           Step           Time
        9320000    18640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48266e+03    2.60782e+04    1.76425e+04    1.61414e+03   -4.52970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06075e+03    1.50604e+05    7.93382e+05   -4.44017e+04   -5.76406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21416e+04   -4.77399e+06    9.32956e+05   -3.84103e+06   -3.80146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11755e+02   -2.01373e+02   -4.17165e+01    5.07271e-06

           Step           Time
        9325000    18650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48638e+03    2.57959e+04    1.77031e+04    1.67800e+03   -4.32032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03520e+03    1.50739e+05    7.97552e+05   -4.44286e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23191e+04   -4.77954e+06    9.38108e+05   -3.84143e+06   -3.80152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.01616e+02    2.17378e+01    5.03199e-06

           Step           Time
        9330000    18660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70821e+03    2.63569e+04    1.76279e+04    1.56013e+03   -4.36350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16427e+03    1.50024e+05    7.95081e+05   -4.44564e+04   -5.76732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21911e+04   -4.77542e+06    9.36937e+05   -3.83849e+06   -3.80144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.01869e+02   -2.66167e+00    5.04100e-06

           Step           Time
        9335000    18670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22467e+03    2.63750e+04    1.76780e+04    1.53967e+03   -4.30032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23029e+03    1.50331e+05    7.93165e+05   -4.43850e+04   -5.76268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20721e+04   -4.77275e+06    9.34980e+05   -3.83777e+06   -3.80140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.01222e+02   -1.82633e+01    4.99699e-06

           Step           Time
        9340000    18680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54487e+03    2.63701e+04    1.75620e+04    1.61364e+03   -4.39451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08407e+03    1.50475e+05    7.92343e+05   -4.43886e+04   -5.76230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21778e+04   -4.77291e+06    9.36464e+05   -3.83645e+06   -3.80136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.01254e+02   -6.05645e+01    4.95415e-06

           Step           Time
        9345000    18690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50251e+03    2.60006e+04    1.75834e+04    1.72085e+03   -4.53395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04306e+03    1.49899e+05    8.00789e+05   -4.44061e+04   -5.77369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22482e+04   -4.77684e+06    9.35839e+05   -3.84101e+06   -3.80140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01413e+02    3.62455e+01    4.98943e-06

           Step           Time
        9350000    18700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62904e+03    2.63190e+04    1.74993e+04    1.62010e+03   -4.34257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17147e+03    1.50611e+05    7.89721e+05   -4.43775e+04   -5.75836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23543e+04   -4.77115e+06    9.37621e+05   -3.83353e+06   -3.80132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.01153e+02   -7.69103e+01    5.02094e-06

           Step           Time
        9355000    18710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54014e+03    2.58077e+04    1.76292e+04    1.61734e+03   -4.35892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13279e+03    1.49719e+05    7.96578e+05   -4.43231e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22986e+04   -4.77607e+06    9.33269e+05   -3.84280e+06   -3.80133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.00662e+02   -5.85288e+01    5.01078e-06

           Step           Time
        9360000    18720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61349e+03    2.66442e+04    1.77876e+04    1.72098e+03   -4.39795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88015e+03    1.49299e+05    7.95878e+05   -4.43882e+04   -5.76741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23819e+04   -4.77499e+06    9.35842e+05   -3.83915e+06   -3.80129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01250e+02   -4.26604e+01    5.03425e-06

           Step           Time
        9365000    18730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57239e+03    2.57392e+04    1.76163e+04    1.56741e+03   -4.38348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20241e+03    1.49780e+05    7.98807e+05   -4.44654e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22044e+04   -4.77893e+06    9.35539e+05   -3.84339e+06   -3.80135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.01950e+02    3.34337e+01    4.93467e-06

           Step           Time
        9370000    18740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37445e+03    2.59499e+04    1.75623e+04    1.45306e+03   -4.38227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00989e+03    1.50166e+05    7.95433e+05   -4.44484e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17619e+04   -4.77923e+06    9.34360e+05   -3.84487e+06   -3.80129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.01796e+02   -2.38409e+01    4.84039e-06

           Step           Time
        9375000    18750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43152e+03    2.64034e+04    1.76578e+04    1.63375e+03   -4.33233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18322e+03    1.50784e+05    7.95488e+05   -4.44007e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22671e+04   -4.77690e+06    9.38488e+05   -3.83841e+06   -3.80118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.01364e+02   -4.04526e+00    4.93595e-06

           Step           Time
        9380000    18760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51768e+03    2.63916e+04    1.77350e+04    1.62439e+03   -4.49540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18549e+03    1.50836e+05    7.98534e+05   -4.43714e+04   -5.77283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22750e+04   -4.77660e+06    9.40057e+05   -3.83654e+06   -3.80121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14128e+02   -2.01099e+02    5.17850e+00    4.98693e-06

Writing checkpoint, step 9382300 at Sun Mar 24 15:21:56 2024


           Step           Time
        9385000    18770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26354e+03    2.59372e+04    1.75328e+04    1.57557e+03   -4.49285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17426e+03    1.50296e+05    7.98182e+05   -4.44792e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22588e+04   -4.77842e+06    9.34764e+05   -3.84365e+06   -3.80118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.02076e+02    6.71998e+01    4.95661e-06

           Step           Time
        9390000    18780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60997e+03    2.57604e+04    1.77094e+04    1.72031e+03   -4.42601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14072e+03    1.50373e+05    8.01232e+05   -4.44017e+04   -5.77712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21237e+04   -4.77928e+06    9.35082e+05   -3.84420e+06   -3.80112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.01373e+02    4.81565e+01    4.92513e-06

           Step           Time
        9395000    18790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42267e+03    2.59567e+04    1.76022e+04    1.62794e+03   -4.45049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33346e+03    1.50915e+05    7.95453e+05   -4.43691e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23049e+04   -4.77634e+06    9.36409e+05   -3.83993e+06   -3.80117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.01077e+02   -1.49855e+01    5.04390e-06

           Step           Time
        9400000    18800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36645e+03    2.61156e+04    1.78020e+04    1.55813e+03   -4.34545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19609e+03    1.50186e+05    7.94527e+05   -4.44639e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22733e+04   -4.77700e+06    9.37553e+05   -3.83945e+06   -3.80121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.01936e+02   -1.30246e+01    4.90094e-06

           Step           Time
        9405000    18810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67429e+03    2.62967e+04    1.77985e+04    1.70340e+03   -4.46521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08085e+03    1.50160e+05    7.95645e+05   -4.43529e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21449e+04   -4.77378e+06    9.39418e+05   -3.83436e+06   -3.80118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13914e+02   -2.00931e+02   -1.28092e+01    4.97666e-06

           Step           Time
        9410000    18820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25288e+03    2.65039e+04    1.76804e+04    1.62129e+03   -4.39232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15146e+03    1.49875e+05    7.98342e+05   -4.43053e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21780e+04   -4.77422e+06    9.36645e+05   -3.83758e+06   -3.80115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.00501e+02    1.37821e+01    4.90025e-06

           Step           Time
        9415000    18830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28236e+03    2.67152e+04    1.78196e+04    1.50320e+03   -4.46034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04543e+03    1.49813e+05    7.96807e+05   -4.44089e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24915e+04   -4.77329e+06    9.34930e+05   -3.83836e+06   -3.80106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.01438e+02    3.21802e+01    5.10691e-06

           Step           Time
        9420000    18840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40754e+03    2.60544e+04    1.77922e+04    1.65239e+03   -4.55278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28317e+03    1.50512e+05    7.94545e+05   -4.44050e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21835e+04   -4.77681e+06    9.37685e+05   -3.83913e+06   -3.80110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01403e+02   -1.05965e+01    4.96245e-06

           Step           Time
        9425000    18850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51932e+03    2.64506e+04    1.74729e+04    1.65786e+03   -4.40347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11670e+03    1.50082e+05    7.93874e+05   -4.43465e+04   -5.76324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21359e+04   -4.77268e+06    9.35614e+05   -3.83706e+06   -3.80105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.00872e+02   -3.81720e+01    4.93253e-06

           Step           Time
        9430000    18860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13281e+03    2.60427e+04    1.76163e+04    1.73127e+03   -4.56319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28994e+03    1.50358e+05    7.96986e+05   -4.44210e+04   -5.76847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21212e+04   -4.77518e+06    9.36286e+05   -3.83889e+06   -3.80107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.01548e+02    3.82649e+01    4.90943e-06

           Step           Time
        9435000    18870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71389e+03    2.60378e+04    1.77113e+04    1.73447e+03   -4.46584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20587e+03    1.49783e+05    7.95028e+05   -4.44215e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22258e+04   -4.77612e+06    9.35582e+05   -3.84054e+06   -3.80102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01552e+02    6.55362e+00    4.92797e-06

           Step           Time
        9440000    18880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46963e+03    2.60560e+04    1.76922e+04    1.62243e+03   -4.39896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98145e+03    1.49593e+05    7.92360e+05   -4.43664e+04   -5.76339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23680e+04   -4.77501e+06    9.32171e+05   -3.84284e+06   -3.80098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11493e+02   -2.01053e+02   -7.25537e+01    4.89398e-06

           Step           Time
        9445000    18890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65891e+03    2.62438e+04    1.77182e+04    1.59966e+03   -4.41636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14148e+03    1.49760e+05    7.96137e+05   -4.44336e+04   -5.77070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22339e+04   -4.77806e+06    9.33458e+05   -3.84460e+06   -3.80092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11923e+02   -2.01662e+02   -2.08626e+00    5.05423e-06

           Step           Time
        9450000    18900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28618e+03    2.61812e+04    1.76538e+04    1.63423e+03   -4.28144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32992e+03    1.50267e+05    8.00146e+05   -4.44339e+04   -5.77560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23784e+04   -4.77844e+06    9.39021e+05   -3.83941e+06   -3.80099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13782e+02   -2.01665e+02    4.37731e+01    4.90389e-06

           Step           Time
        9455000    18910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57350e+03    2.65506e+04    1.77307e+04    1.61931e+03   -4.42189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15620e+03    1.50224e+05    8.02301e+05   -4.44395e+04   -5.77699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23415e+04   -4.77736e+06    9.38335e+05   -3.83902e+06   -3.80093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.01715e+02    8.60011e+01    4.87787e-06

           Step           Time
        9460000    18920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54818e+03    2.63610e+04    1.76468e+04    1.52159e+03   -4.39924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03289e+03    1.50062e+05    7.96102e+05   -4.44788e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23616e+04   -4.77811e+06    9.36059e+05   -3.84205e+06   -3.80092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.02072e+02   -4.23126e+00    4.93164e-06

           Step           Time
        9465000    18930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19596e+03    2.57347e+04    1.77843e+04    1.57184e+03   -4.40454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25614e+03    1.50113e+05    7.93334e+05   -4.43981e+04   -5.76657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20507e+04   -4.77734e+06    9.34012e+05   -3.84332e+06   -3.80094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.01340e+02   -1.70411e+01    4.91426e-06

           Step           Time
        9470000    18940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56663e+03    2.62526e+04    1.76725e+04    1.59270e+03   -4.38630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03936e+03    1.50118e+05    7.98380e+05   -4.44594e+04   -5.77409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21047e+04   -4.77921e+06    9.36130e+05   -3.84308e+06   -3.80087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.01895e+02    1.29903e+01    4.89222e-06

           Step           Time
        9475000    18950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56018e+03    2.62806e+04    1.75573e+04    1.67689e+03   -4.38204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94748e+03    1.49598e+05    7.98401e+05   -4.44643e+04   -5.77466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20984e+04   -4.78039e+06    9.37153e+05   -3.84324e+06   -3.80089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.01940e+02    1.33321e+00    4.89136e-06

           Step           Time
        9480000    18960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26241e+03    2.62894e+04    1.78178e+04    1.59393e+03   -4.42314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10873e+03    1.50106e+05    7.97204e+05   -4.43517e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23457e+04   -4.77661e+06    9.38419e+05   -3.83819e+06   -3.80088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.00920e+02   -8.09088e+00    5.02524e-06

           Step           Time
        9485000    18970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58762e+03    2.63773e+04    1.76774e+04    1.61166e+03   -4.41013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12064e+03    1.50236e+05    7.97711e+05   -4.43944e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23037e+04   -4.77657e+06    9.35326e+05   -3.84125e+06   -3.80080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.01306e+02   -1.71680e+01    5.04732e-06

           Step           Time
        9490000    18980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27616e+03    2.56061e+04    1.76754e+04    1.59676e+03   -4.48284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33841e+03    1.49855e+05    7.95520e+05   -4.44028e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20004e+04   -4.77910e+06    9.34148e+05   -3.84495e+06   -3.80086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.01382e+02   -1.08094e+01    4.92641e-06

           Step           Time
        9495000    18990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31827e+03    2.62288e+04    1.75962e+04    1.51573e+03   -4.38553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21281e+03    1.50206e+05    7.98316e+05   -4.43820e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20408e+04   -4.77753e+06    9.35389e+05   -3.84214e+06   -3.80077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.01194e+02    4.72023e+00    4.87971e-06

           Step           Time
        9500000    19000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38985e+03    2.58728e+04    1.77965e+04    1.65229e+03   -4.41283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10014e+03    1.50178e+05    8.02836e+05   -4.43980e+04   -5.77500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22143e+04   -4.77577e+06    9.33720e+05   -3.84205e+06   -3.80077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.01339e+02    8.72701e+01    4.91989e-06

           Step           Time
        9505000    19010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58190e+03    2.58341e+04    1.76892e+04    1.57818e+03   -4.36445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05866e+03    1.49506e+05    7.96331e+05   -4.44012e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77706e+06    9.34734e+05   -3.84233e+06   -3.80078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.01368e+02   -3.81046e+01    5.03656e-06

           Step           Time
        9510000    19020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44117e+03    2.58353e+04    1.77760e+04    1.52519e+03   -4.47426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34395e+03    1.50149e+05    7.99564e+05   -4.44441e+04   -5.77495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22119e+04   -4.77902e+06    9.36364e+05   -3.84265e+06   -3.80075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01757e+02    3.68926e+01    4.85975e-06

           Step           Time
        9515000    19030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19145e+03    2.59265e+04    1.77490e+04    1.52318e+03   -4.42515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18740e+03    1.49658e+05    7.98775e+05   -4.44766e+04   -5.77581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17991e+04   -4.78190e+06    9.35388e+05   -3.84652e+06   -3.80068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.02052e+02    5.37359e+01    4.95700e-06

           Step           Time
        9520000    19040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77197e+03    2.61583e+04    1.76746e+04    1.58538e+03   -4.43188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14099e+03    1.49789e+05    7.99808e+05   -4.43948e+04   -5.77109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24973e+04   -4.77449e+06    9.38060e+05   -3.83643e+06   -3.80069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.01310e+02    5.89191e+01    4.92969e-06

           Step           Time
        9525000    19050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17953e+03    2.58620e+04    1.74483e+04    1.59018e+03   -4.16329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24587e+03    1.50464e+05    8.00080e+05   -4.44324e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22949e+04   -4.77849e+06    9.37351e+05   -3.84114e+06   -3.80067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.01651e+02    6.75707e+01    4.86688e-06

           Step           Time
        9530000    19060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46217e+03    2.67062e+04    1.76333e+04    1.58275e+03   -4.39595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18005e+03    1.50166e+05    7.96539e+05   -4.44535e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23428e+04   -4.77884e+06    9.38242e+05   -3.84060e+06   -3.80068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.01842e+02   -1.59452e+01    4.89394e-06

           Step           Time
        9535000    19070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64460e+03    2.63648e+04    1.78228e+04    1.64729e+03   -4.33926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10019e+03    1.50067e+05    7.98131e+05   -4.44151e+04   -5.76942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21777e+04   -4.77422e+06    9.38576e+05   -3.83564e+06   -3.80067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.01494e+02    1.97723e+01    4.79798e-06

           Step           Time
        9540000    19080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32423e+03    2.59983e+04    1.76291e+04    1.58412e+03   -4.21041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10234e+03    1.50556e+05    7.93742e+05   -4.43600e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18578e+04   -4.77736e+06    9.35497e+05   -3.84186e+06   -3.80062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.00995e+02   -6.49496e+01    4.95035e-06

           Step           Time
        9545000    19090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45013e+03    2.59275e+04    1.77430e+04    1.66741e+03   -4.29762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05478e+03    1.50282e+05    7.96155e+05   -4.43629e+04   -5.76961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18891e+04   -4.77710e+06    9.39641e+05   -3.83746e+06   -3.80064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.01022e+02   -2.20013e+01    5.09349e-06

           Step           Time
        9550000    19100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65350e+03    2.63546e+04    1.77774e+04    1.73000e+03   -4.48820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99856e+03    1.49528e+05    7.98322e+05   -4.43808e+04   -5.77160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24042e+04   -4.77670e+06    9.36998e+05   -3.83970e+06   -3.80050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01183e+02   -4.52556e+00    4.88655e-06

           Step           Time
        9555000    19110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61597e+03    2.59487e+04    1.77784e+04    1.58464e+03   -4.50833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05648e+03    1.50490e+05    7.97322e+05   -4.44545e+04   -5.77372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23686e+04   -4.77952e+06    9.35473e+05   -3.84404e+06   -3.80059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.01852e+02    3.64233e+00    4.97075e-06

           Step           Time
        9560000    19120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51661e+03    2.61123e+04    1.79065e+04    1.55385e+03   -4.39980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16332e+03    1.50232e+05    7.97436e+05   -4.43410e+04   -5.76655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21655e+04   -4.77220e+06    9.38708e+05   -3.83349e+06   -3.80055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.00823e+02    2.13017e+01    4.98921e-06

           Step           Time
        9565000    19130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35599e+03    2.59167e+04    1.78066e+04    1.62121e+03   -4.51474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23767e+03    1.50816e+05    7.96007e+05   -4.44172e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22584e+04   -4.77665e+06    9.34132e+05   -3.84251e+06   -3.80048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.01513e+02    1.12422e+01    5.03717e-06

           Step           Time
        9570000    19140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51734e+03    2.58915e+04    1.78608e+04    1.69301e+03   -4.39001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19194e+03    1.50237e+05    7.99099e+05   -4.44370e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22692e+04   -4.77600e+06    9.37595e+05   -3.83841e+06   -3.80046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01692e+02    5.40725e+01    4.96200e-06

           Step           Time
        9575000    19150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52004e+03    2.58859e+04    1.76702e+04    1.57795e+03   -4.37657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02354e+03    1.50544e+05    7.95509e+05   -4.44008e+04   -5.76651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20341e+04   -4.77452e+06    9.37722e+05   -3.83680e+06   -3.80052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.01365e+02   -4.48069e+01    4.96983e-06

Writing checkpoint, step 9577600 at Sun Mar 24 15:36:56 2024


           Step           Time
        9580000    19160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63156e+03    2.59696e+04    1.79151e+04    1.66281e+03   -4.32385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15821e+03    1.50298e+05    7.97321e+05   -4.44199e+04   -5.76856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20059e+04   -4.77434e+06    9.36872e+05   -3.83747e+06   -3.80041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.01537e+02    3.69603e+01    4.90609e-06

           Step           Time
        9585000    19170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73765e+03    2.58905e+04    1.80175e+04    1.66872e+03   -4.45643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24977e+03    1.49457e+05    7.94720e+05   -4.44072e+04   -5.76545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22934e+04   -4.77428e+06    9.37510e+05   -3.83677e+06   -3.80045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.01422e+02   -1.36841e+00    4.90162e-06

           Step           Time
        9590000    19180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54390e+03    2.63757e+04    1.76207e+04    1.63644e+03   -4.37829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93115e+03    1.50362e+05    7.91960e+05   -4.43853e+04   -5.76258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22593e+04   -4.77365e+06    9.36500e+05   -3.83715e+06   -3.80043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.01224e+02   -7.20842e+01    5.09498e-06

           Step           Time
        9595000    19190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54821e+03    2.63104e+04    1.76474e+04    1.60763e+03   -4.25436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11068e+03    1.50215e+05    7.91089e+05   -4.43384e+04   -5.76300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22118e+04   -4.77485e+06    9.39285e+05   -3.83557e+06   -3.80036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.00799e+02   -1.03097e+02    5.03519e-06

           Step           Time
        9600000    19200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53493e+03    2.60060e+04    1.76548e+04    1.70520e+03   -4.38058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14733e+03    1.50245e+05    7.93733e+05   -4.44110e+04   -5.76623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21713e+04   -4.77582e+06    9.36724e+05   -3.83910e+06   -3.80030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.01457e+02   -3.72058e+01    4.97325e-06

           Step           Time
        9605000    19210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45945e+03    2.59824e+04    1.78814e+04    1.56838e+03   -4.38925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17073e+03    1.50418e+05    7.98601e+05   -4.44224e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19104e+04   -4.77551e+06    9.37079e+05   -3.83843e+06   -3.80031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01560e+02    2.16162e+01    4.99966e-06

           Step           Time
        9610000    19220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29197e+03    2.62089e+04    1.77160e+04    1.48359e+03   -4.44548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19495e+03    1.50504e+05    7.99357e+05   -4.44119e+04   -5.77605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22814e+04   -4.77987e+06    9.36149e+05   -3.84372e+06   -3.80032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.01465e+02    4.38400e+01    4.99086e-06

           Step           Time
        9615000    19230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44101e+03    2.57660e+04    1.74921e+04    1.56061e+03   -4.34647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13479e+03    1.49944e+05    7.94104e+05   -4.44248e+04   -5.76283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19977e+04   -4.77316e+06    9.33459e+05   -3.83970e+06   -3.80022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11923e+02   -2.01582e+02    4.51660e-01    5.05878e-06

           Step           Time
        9620000    19240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55591e+03    2.62014e+04    1.76682e+04    1.50127e+03   -4.38735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15862e+03    1.49922e+05    7.97320e+05   -4.44414e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21667e+04   -4.77736e+06    9.38058e+05   -3.83930e+06   -3.80026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.01733e+02    1.49282e+01    5.09398e-06

           Step           Time
        9625000    19250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37901e+03    2.56515e+04    1.74835e+04    1.59464e+03   -4.42479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14977e+03    1.50554e+05    7.94618e+05   -4.43794e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22198e+04   -4.77817e+06    9.37620e+05   -3.84055e+06   -3.80027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.01171e+02   -5.39865e+01    5.01604e-06

           Step           Time
        9630000    19260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56154e+03    2.61686e+04    1.76217e+04    1.64741e+03   -4.52645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92835e+03    1.50031e+05    7.94378e+05   -4.44160e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21129e+04   -4.77970e+06    9.35055e+05   -3.84464e+06   -3.80020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.01502e+02   -6.52795e+01    4.86528e-06

           Step           Time
        9635000    19270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42078e+03    2.63548e+04    1.76239e+04    1.59799e+03   -4.46944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18802e+03    1.50615e+05    7.95210e+05   -4.43628e+04   -5.76728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22205e+04   -4.77488e+06    9.36985e+05   -3.83789e+06   -3.80019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.01020e+02   -2.49295e+01    5.06550e-06

           Step           Time
        9640000    19280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44923e+03    2.60726e+04    1.78133e+04    1.55727e+03   -4.43183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20049e+03    1.50274e+05    7.94536e+05   -4.44106e+04   -5.76421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20190e+04   -4.77313e+06    9.37158e+05   -3.83597e+06   -3.80016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.01453e+02   -4.21365e+00    5.01963e-06

           Step           Time
        9645000    19290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20045e+03    2.63100e+04    1.76437e+04    1.70369e+03   -4.44154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19753e+03    1.50206e+05    7.93223e+05   -4.43469e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20567e+04   -4.77823e+06    9.35958e+05   -3.84227e+06   -3.80014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.00876e+02   -4.88534e+01    5.10310e-06

           Step           Time
        9650000    19300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77642e+03    2.62646e+04    1.76360e+04    1.55953e+03   -4.37065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99450e+03    1.49837e+05    7.95458e+05   -4.43375e+04   -5.76537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25186e+04   -4.77304e+06    9.36081e+05   -3.83695e+06   -3.80012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.00792e+02   -4.25921e+01    5.12826e-06

           Step           Time
        9655000    19310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57234e+03    2.62687e+04    1.76989e+04    1.56419e+03   -4.45167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01880e+03    1.50302e+05    7.92359e+05   -4.43895e+04   -5.76277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25964e+04   -4.77323e+06    9.38856e+05   -3.83437e+06   -3.80006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.01262e+02   -4.86146e+01    5.09102e-06

           Step           Time
        9660000    19320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73533e+03    2.61071e+04    1.79931e+04    1.52359e+03   -4.53841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09251e+03    1.49772e+05    7.95724e+05   -4.43766e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20849e+04   -4.77208e+06    9.36525e+05   -3.83555e+06   -3.80007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.01145e+02   -1.68175e+01    5.08671e-06

           Step           Time
        9665000    19330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75050e+03    2.62739e+04    1.76083e+04    1.54346e+03   -4.36097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95768e+03    1.50325e+05    7.96108e+05   -4.43890e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24186e+04   -4.77444e+06    9.36352e+05   -3.83808e+06   -3.79999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.01258e+02   -4.39903e+01    5.07179e-06

           Step           Time
        9670000    19340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44215e+03    2.59213e+04    1.77790e+04    1.53089e+03   -4.47426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31324e+03    1.50219e+05    7.96677e+05   -4.43942e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20557e+04   -4.77667e+06    9.37887e+05   -3.83878e+06   -3.80000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.01305e+02    1.80294e+01    4.98432e-06

           Step           Time
        9675000    19350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43314e+03    2.60826e+04    1.77871e+04    1.56900e+03   -4.40400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14246e+03    1.50116e+05    7.95484e+05   -4.44120e+04   -5.76678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18033e+04   -4.77518e+06    9.35462e+05   -3.83972e+06   -3.80004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.01466e+02    1.62690e+01    4.99464e-06

           Step           Time
        9680000    19360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51873e+03    2.60549e+04    1.76449e+04    1.58267e+03   -4.27440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12632e+03    1.50238e+05    7.97677e+05   -4.44529e+04   -5.77112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20235e+04   -4.77698e+06    9.35401e+05   -3.84158e+06   -3.79997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.01837e+02    5.49120e+01    5.17935e-06

           Step           Time
        9685000    19370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10135e+03    2.62719e+04    1.75137e+04    1.64469e+03   -4.36611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07126e+03    1.50623e+05    8.01277e+05   -4.44668e+04   -5.77452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20763e+04   -4.77678e+06    9.33987e+05   -3.84279e+06   -3.79993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12100e+02   -2.01963e+02    9.64360e+01    4.90673e-06

           Step           Time
        9690000    19380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54713e+03    2.55625e+04    1.77931e+04    1.70401e+03   -4.35842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05697e+03    1.51048e+05    7.94811e+05   -4.43981e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20436e+04   -4.77752e+06    9.35772e+05   -3.84175e+06   -3.79990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.01340e+02   -6.26090e+01    4.90699e-06

           Step           Time
        9695000    19390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52645e+03    2.59005e+04    1.77396e+04    1.64746e+03   -4.46983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18045e+03    1.50326e+05    7.91889e+05   -4.44061e+04   -5.76743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19289e+04   -4.77917e+06    9.37489e+05   -3.84168e+06   -3.79998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.01412e+02   -9.85644e+01    4.96578e-06

           Step           Time
        9700000    19400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57913e+03    2.64921e+04    1.76885e+04    1.55375e+03   -4.32597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12294e+03    1.50420e+05    7.99984e+05   -4.44167e+04   -5.77351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19770e+04   -4.77643e+06    9.40867e+05   -3.83557e+06   -3.79991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14399e+02   -2.01509e+02    2.43295e+01    5.02354e-06

           Step           Time
        9705000    19410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18518e+03    2.59189e+04    1.75841e+04    1.56325e+03   -4.38508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17852e+03    1.50029e+05    7.95657e+05   -4.44654e+04   -5.77124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22716e+04   -4.77971e+06    9.35291e+05   -3.84442e+06   -3.79986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01950e+02    8.34406e+00    4.99346e-06

           Step           Time
        9710000    19420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58622e+03    2.66135e+04    1.75465e+04    1.63592e+03   -4.37801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01182e+03    1.49734e+05    7.99598e+05   -4.44789e+04   -5.77656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22432e+04   -4.78045e+06    9.35515e+05   -3.84494e+06   -3.79977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.02072e+02    4.38220e+01    5.15342e-06

           Step           Time
        9715000    19430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13696e+03    2.60136e+04    1.76204e+04    1.60936e+03   -4.36768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16962e+03    1.50447e+05    7.95695e+05   -4.44485e+04   -5.77464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16893e+04   -4.78308e+06    9.40255e+05   -3.84282e+06   -3.79982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14194e+02   -2.01797e+02   -6.91722e+00    5.13819e-06

           Step           Time
        9720000    19440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55221e+03    2.62002e+04    1.77395e+04    1.64790e+03   -4.43864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15264e+03    1.50036e+05    7.93636e+05   -4.44258e+04   -5.76508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19141e+04   -4.77506e+06    9.34911e+05   -3.84015e+06   -3.79980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.01591e+02   -3.70136e+01    5.02369e-06

           Step           Time
        9725000    19450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54076e+03    2.60940e+04    1.77093e+04    1.60441e+03   -4.35099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22013e+03    1.49786e+05    7.95783e+05   -4.44215e+04   -5.76886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24310e+04   -4.77646e+06    9.38140e+05   -3.83832e+06   -3.79974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.01552e+02    4.85115e+00    5.03073e-06

           Step           Time
        9730000    19460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40333e+03    2.60003e+04    1.77939e+04    1.55773e+03   -4.24850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14707e+03    1.49885e+05    7.93623e+05   -4.43821e+04   -5.76430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21178e+04   -4.77440e+06    9.37131e+05   -3.83727e+06   -3.79976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.01195e+02   -1.75792e+01    5.09195e-06

           Step           Time
        9735000    19470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39400e+03    2.56174e+04    1.76878e+04    1.46880e+03   -4.43043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17797e+03    1.50634e+05    7.98902e+05   -4.44315e+04   -5.77636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21791e+04   -4.78116e+06    9.34784e+05   -3.84637e+06   -3.79972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.01643e+02    4.83945e+01    5.25737e-06

           Step           Time
        9740000    19480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37302e+03    2.60852e+04    1.77969e+04    1.66094e+03   -4.45148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18271e+03    1.50467e+05    7.95511e+05   -4.43580e+04   -5.76416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24309e+04   -4.77147e+06    9.34316e+05   -3.83715e+06   -3.79967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.00977e+02   -5.63055e+00    4.98640e-06

           Step           Time
        9745000    19490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48421e+03    2.58693e+04    1.76274e+04    1.59048e+03   -4.38598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03215e+03    1.50020e+05    7.95117e+05   -4.44051e+04   -5.76757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23181e+04   -4.77630e+06    9.36163e+05   -3.84014e+06   -3.79969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01403e+02   -3.00930e+01    5.08117e-06

           Step           Time
        9750000    19500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63989e+03    2.60046e+04    1.78899e+04    1.47450e+03   -4.40766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01755e+03    1.50793e+05    7.98812e+05   -4.45348e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17476e+04   -4.78200e+06    9.36617e+05   -3.84538e+06   -3.79967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.02581e+02    4.14636e+01    5.11573e-06

           Step           Time
        9755000    19510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40094e+03    2.61562e+04    1.78855e+04    1.63128e+03   -4.35161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13853e+03    1.50433e+05    7.98493e+05   -4.43979e+04   -5.77465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23412e+04   -4.77892e+06    9.34429e+05   -3.84449e+06   -3.79960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.01338e+02    1.13667e+01    5.23626e-06

           Step           Time
        9760000    19520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46065e+03    2.58692e+04    1.76658e+04    1.60382e+03   -4.25128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06106e+03    1.50086e+05    7.98826e+05   -4.44526e+04   -5.77473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22891e+04   -4.77958e+06    9.35391e+05   -3.84418e+06   -3.79963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.01834e+02    1.69871e+01    5.13182e-06

           Step           Time
        9765000    19530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21394e+03    2.61371e+04    1.77229e+04    1.64497e+03   -4.19474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11796e+03    1.50573e+05    7.95311e+05   -4.43648e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19935e+04   -4.77931e+06    9.36292e+05   -3.84302e+06   -3.79949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01039e+02   -3.09610e+01    5.03142e-06

Writing checkpoint, step 9769900 at Sun Mar 24 15:51:56 2024


           Step           Time
        9770000    19540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31795e+03    2.55345e+04    1.77631e+04    1.70310e+03   -4.29454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12185e+03    1.50012e+05    7.96053e+05   -4.43961e+04   -5.76642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21991e+04   -4.77441e+06    9.37028e+05   -3.83738e+06   -3.79955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.01322e+02   -2.34346e+00    5.19622e-06

           Step           Time
        9775000    19550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51476e+03    2.65474e+04    1.75947e+04    1.58443e+03   -4.28593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14600e+03    1.49822e+05    7.90979e+05   -4.43890e+04   -5.76132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24302e+04   -4.77337e+06    9.35266e+05   -3.83811e+06   -3.79944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.01258e+02   -5.50129e+01    5.12953e-06

           Step           Time
        9780000    19560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54576e+03    2.65449e+04    1.77027e+04    1.53505e+03   -4.41464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17040e+03    1.49820e+05    7.96614e+05   -4.43998e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22293e+04   -4.77463e+06    9.38414e+05   -3.83622e+06   -3.79949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.01356e+02    5.37700e+00    5.10067e-06

           Step           Time
        9785000    19570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48195e+03    2.61041e+04    1.77901e+04    1.57251e+03   -4.20680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91849e+03    1.50296e+05    7.95200e+05   -4.44073e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21764e+04   -4.77662e+06    9.37866e+05   -3.83875e+06   -3.79952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.01423e+02   -3.06806e+01    5.20850e-06

           Step           Time
        9790000    19580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60364e+03    2.61372e+04    1.77741e+04    1.65459e+03   -4.33376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93766e+03    1.50384e+05    7.95017e+05   -4.44748e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19385e+04   -4.77887e+06    9.37044e+05   -3.84183e+06   -3.79942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.02035e+02   -1.85829e+01    5.11820e-06

           Step           Time
        9795000    19590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30693e+03    2.62880e+04    1.76583e+04    1.64127e+03   -4.33090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00596e+03    1.50392e+05    7.96584e+05   -4.43678e+04   -5.76950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21731e+04   -4.77615e+06    9.37596e+05   -3.83855e+06   -3.79941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.01066e+02   -1.85316e+01    5.03597e-06

           Step           Time
        9800000    19600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43362e+03    2.59215e+04    1.77804e+04    1.74180e+03   -4.20405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04872e+03    1.50159e+05    7.95527e+05   -4.44386e+04   -5.76753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21254e+04   -4.77544e+06    9.36437e+05   -3.83900e+06   -3.79935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01707e+02   -2.27763e+01    5.25813e-06

           Step           Time
        9805000    19610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67107e+03    2.60232e+04    1.75822e+04    1.65897e+03   -4.36695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13078e+03    1.50372e+05    7.98320e+05   -4.44191e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19808e+04   -4.77581e+06    9.34357e+05   -3.84145e+06   -3.79934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12223e+02   -2.01530e+02    2.65723e+01    5.10977e-06

           Step           Time
        9810000    19620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63383e+03    2.62342e+04    1.77760e+04    1.62676e+03   -4.29794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02600e+03    1.49996e+05    7.94323e+05   -4.44615e+04   -5.76265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18193e+04   -4.77198e+06    9.36144e+05   -3.83583e+06   -3.79932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.01915e+02    1.74449e+01    5.28949e-06

           Step           Time
        9815000    19630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58199e+03    2.61988e+04    1.77321e+04    1.70406e+03   -4.44593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04885e+03    1.50616e+05    7.94690e+05   -4.43984e+04   -5.76621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21068e+04   -4.77437e+06    9.37447e+05   -3.83693e+06   -3.79934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.01342e+02   -1.94792e+01    5.02969e-06

           Step           Time
        9820000    19640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36208e+03    2.60461e+04    1.76488e+04    1.64528e+03   -4.47446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08967e+03    1.50348e+05    7.98853e+05   -4.44370e+04   -5.77272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22778e+04   -4.77736e+06    9.41908e+05   -3.83545e+06   -3.79941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14747e+02   -2.01692e+02    4.76827e+01    5.22138e-06

           Step           Time
        9825000    19650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34576e+03    2.62114e+04    1.78653e+04    1.59260e+03   -4.53243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24268e+03    1.49499e+05    7.97315e+05   -4.44022e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19265e+04   -4.77663e+06    9.35563e+05   -3.84107e+06   -3.79929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.01378e+02    5.77333e+01    5.09553e-06

           Step           Time
        9830000    19660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57682e+03    2.62689e+04    1.77216e+04    1.56883e+03   -4.39121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09715e+03    1.49833e+05    7.97304e+05   -4.44024e+04   -5.77364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19869e+04   -4.78008e+06    9.38101e+05   -3.84197e+06   -3.79931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.01379e+02   -1.50343e+01    5.19566e-06

           Step           Time
        9835000    19670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15855e+03    2.63962e+04    1.75940e+04    1.59973e+03   -4.47753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11542e+03    1.50917e+05    7.94551e+05   -4.44040e+04   -5.76607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26640e+04   -4.77396e+06    9.33764e+05   -3.84019e+06   -3.79919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12025e+02   -2.01393e+02   -1.63635e+01    5.12437e-06

           Step           Time
        9840000    19680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48998e+03    2.56493e+04    1.75971e+04    1.55219e+03   -4.31415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25704e+03    1.51204e+05    7.96289e+05   -4.43993e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21624e+04   -4.77637e+06    9.37290e+05   -3.83908e+06   -3.79926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01351e+02    1.78922e+01    5.22798e-06

           Step           Time
        9845000    19690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51603e+03    2.63447e+04    1.79717e+04    1.69084e+03   -4.32737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16026e+03    1.49668e+05    8.01594e+05   -4.44535e+04   -5.77636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19717e+04   -4.77822e+06    9.40496e+05   -3.83773e+06   -3.79920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14275e+02   -2.01842e+02    9.52456e+01    5.28893e-06

           Step           Time
        9850000    19700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57867e+03    2.62033e+04    1.76035e+04    1.57144e+03   -4.29733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01987e+03    1.50171e+05    7.96672e+05   -4.43622e+04   -5.76466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19044e+04   -4.77159e+06    9.34872e+05   -3.83672e+06   -3.79921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.01015e+02   -1.65266e+01    5.01838e-06

           Step           Time
        9855000    19710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48879e+03    2.64079e+04    1.76284e+04    1.62169e+03   -4.44274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07187e+03    1.50143e+05    7.98536e+05   -4.44249e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77674e+06    9.36131e+05   -3.84061e+06   -3.79924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.01582e+02    2.70918e+00    5.13492e-06

           Step           Time
        9860000    19720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51478e+03    2.60982e+04    1.77248e+04    1.55249e+03   -4.37513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07131e+03    1.50065e+05    7.92267e+05   -4.43657e+04   -5.76565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21264e+04   -4.77698e+06    9.36785e+05   -3.84019e+06   -3.79921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01047e+02   -1.02825e+02    5.14782e-06

           Step           Time
        9865000    19730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19366e+03    2.61989e+04    1.75265e+04    1.54620e+03   -4.50232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15586e+03    1.50660e+05    7.92747e+05   -4.43947e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20644e+04   -4.77716e+06    9.36240e+05   -3.84092e+06   -3.79921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.01309e+02   -3.63864e+01    5.11785e-06

           Step           Time
        9870000    19740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52894e+03    2.56332e+04    1.77610e+04    1.64901e+03   -4.44050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25264e+03    1.50205e+05    7.99924e+05   -4.44524e+04   -5.77299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23248e+04   -4.77660e+06    9.35799e+05   -3.84080e+06   -3.79913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.01833e+02    7.35509e+01    5.14974e-06

           Step           Time
        9875000    19750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35357e+03    2.57943e+04    1.76071e+04    1.48767e+03   -4.40603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17788e+03    1.50980e+05    7.93082e+05   -4.43836e+04   -5.76731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20448e+04   -4.77757e+06    9.35593e+05   -3.84198e+06   -3.79914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.01209e+02   -3.85507e+01    5.10065e-06

           Step           Time
        9880000    19760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48110e+03    2.64913e+04    1.76975e+04    1.63017e+03   -4.32517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05652e+03    1.50276e+05    7.91061e+05   -4.43892e+04   -5.76242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22716e+04   -4.77417e+06    9.36519e+05   -3.83765e+06   -3.79908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.01259e+02   -6.08547e+01    5.21446e-06

           Step           Time
        9885000    19770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61084e+03    2.58588e+04    1.75717e+04    1.62878e+03   -4.40529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02682e+03    1.50509e+05    7.95435e+05   -4.43737e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20295e+04   -4.77930e+06    9.35853e+05   -3.84345e+06   -3.79907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.01119e+02   -6.96668e+01    5.16873e-06

           Step           Time
        9890000    19780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76157e+03    2.60601e+04    1.77593e+04    1.61558e+03   -4.48092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14153e+03    1.50165e+05    7.95138e+05   -4.44589e+04   -5.76676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21494e+04   -4.77491e+06    9.38037e+05   -3.83688e+06   -3.79902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.01892e+02    1.56172e+01    5.25974e-06

           Step           Time
        9895000    19790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68188e+03    2.62833e+04    1.75411e+04    1.63602e+03   -4.40667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22329e+03    1.49943e+05    7.96807e+05   -4.44436e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22092e+04   -4.77886e+06    9.34500e+05   -3.84436e+06   -3.79898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.01753e+02    1.66034e+01    5.12360e-06

           Step           Time
        9900000    19800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33741e+03    2.63092e+04    1.75674e+04    1.58641e+03   -4.32605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11202e+03    1.50441e+05    7.92410e+05   -4.44440e+04   -5.76459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24039e+04   -4.77519e+06    9.36380e+05   -3.83881e+06   -3.79891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.01756e+02   -4.63384e+01    5.15722e-06

           Step           Time
        9905000    19810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36343e+03    2.61531e+04    1.74955e+04    1.51471e+03   -4.32665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22279e+03    1.50329e+05    7.91635e+05   -4.44505e+04   -5.76554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19384e+04   -4.77766e+06    9.34664e+05   -3.84300e+06   -3.79888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.01815e+02   -4.06705e+01    5.16893e-06

           Step           Time
        9910000    19820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33071e+03    2.57248e+04    1.78250e+04    1.64680e+03   -4.36844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11929e+03    1.50716e+05    7.97666e+05   -4.43826e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22517e+04   -4.77598e+06    9.34503e+05   -3.84148e+06   -3.79890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.01199e+02    3.58385e+01    5.03592e-06

           Step           Time
        9915000    19830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59223e+03    2.56851e+04    1.76556e+04    1.61414e+03   -4.35104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95600e+03    1.50565e+05    7.97590e+05   -4.44290e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23069e+04   -4.78013e+06    9.33626e+05   -3.84651e+06   -3.79886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11979e+02   -2.01620e+02   -1.24307e+00    4.95392e-06

           Step           Time
        9920000    19840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11497e+03    2.61282e+04    1.77958e+04    1.59982e+03   -4.46019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28620e+03    1.50363e+05    7.96268e+05   -4.44062e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21992e+04   -4.77858e+06    9.36365e+05   -3.84222e+06   -3.79884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01414e+02    1.69391e+01    5.23475e-06

           Step           Time
        9925000    19850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69450e+03    2.60274e+04    1.76489e+04    1.76806e+03   -4.39067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13037e+03    1.50486e+05    7.99304e+05   -4.44177e+04   -5.77112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21287e+04   -4.77474e+06    9.38046e+05   -3.83669e+06   -3.79879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.01517e+02    6.31019e+01    5.01601e-06

           Step           Time
        9930000    19860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40877e+03    2.57561e+04    1.77712e+04    1.67994e+03   -4.36907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09887e+03    1.50249e+05    7.96199e+05   -4.44380e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22666e+04   -4.77805e+06    9.36790e+05   -3.84126e+06   -3.79887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.01702e+02    1.41906e+01    5.12407e-06

           Step           Time
        9935000    19870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57763e+03    2.64258e+04    1.77056e+04    1.59463e+03   -4.36206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06032e+03    1.50358e+05    7.94029e+05   -4.44061e+04   -5.76494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23857e+04   -4.77357e+06    9.39045e+05   -3.83453e+06   -3.79885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.01413e+02   -1.05627e+01    4.95967e-06

           Step           Time
        9940000    19880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60709e+03    2.61518e+04    1.76437e+04    1.71143e+03   -4.37850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06850e+03    1.50141e+05    7.95178e+05   -4.44228e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20528e+04   -4.77789e+06    9.38759e+05   -3.83913e+06   -3.79877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13694e+02   -2.01564e+02   -3.03178e+01    5.08917e-06

           Step           Time
        9945000    19890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78380e+03    2.59500e+04    1.77153e+04    1.57778e+03   -4.30192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07365e+03    1.50123e+05    7.96736e+05   -4.43740e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22457e+04   -4.77540e+06    9.36314e+05   -3.83909e+06   -3.79876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01122e+02   -8.07896e+00    5.08953e-06

           Step           Time
        9950000    19900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23966e+03    2.65980e+04    1.75254e+04    1.68224e+03   -4.27542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14513e+03    1.50319e+05    7.94854e+05   -4.43850e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19647e+04   -4.77515e+06    9.37187e+05   -3.83797e+06   -3.79871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.01221e+02   -1.61955e+01    5.13583e-06

           Step           Time
        9955000    19910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26230e+03    2.61380e+04    1.74794e+04    1.72990e+03   -4.41554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07368e+03    1.50702e+05    7.97192e+05   -4.44064e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23810e+04   -4.77502e+06    9.33605e+05   -3.84142e+06   -3.79871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11972e+02   -2.01415e+02    2.11049e+01    5.03315e-06

           Step           Time
        9960000    19920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50332e+03    2.62892e+04    1.77406e+04    1.64464e+03   -4.46517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19769e+03    1.50660e+05    8.01965e+05   -4.44462e+04   -5.77900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21784e+04   -4.77973e+06    9.39355e+05   -3.84038e+06   -3.79868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.01776e+02    5.16040e+01    5.10471e-06

Writing checkpoint, step 9960300 at Sun Mar 24 16:06:56 2024


           Step           Time
        9965000    19930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40432e+03    2.66361e+04    1.76971e+04    1.55385e+03   -4.46708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13597e+03    1.50757e+05    7.99945e+05   -4.43835e+04   -5.77518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19311e+04   -4.77797e+06    9.36595e+05   -3.84137e+06   -3.79863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.01208e+02    5.79857e+01    5.12809e-06

           Step           Time
        9970000    19940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84201e+03    2.56931e+04    1.74948e+04    1.65696e+03   -4.54011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92241e+03    1.50336e+05    7.94973e+05   -4.43138e+04   -5.76902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19575e+04   -4.77799e+06    9.33502e+05   -3.84449e+06   -3.79863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.00577e+02   -6.76389e+01    4.98147e-06

           Step           Time
        9975000    19950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53396e+03    2.59688e+04    1.75166e+04    1.62476e+03   -4.40786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11086e+03    1.50597e+05    8.00848e+05   -4.44486e+04   -5.77763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21476e+04   -4.78014e+06    9.36088e+05   -3.84405e+06   -3.79857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01798e+02    6.23908e+01    4.92951e-06

           Step           Time
        9980000    19960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19575e+03    2.62560e+04    1.78846e+04    1.66196e+03   -4.36810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04668e+03    1.51123e+05    7.96805e+05   -4.43992e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21485e+04   -4.77369e+06    9.36540e+05   -3.83715e+06   -3.79858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.01350e+02    2.87290e+01    4.98588e-06

           Step           Time
        9985000    19970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32334e+03    2.57596e+04    1.78164e+04    1.58347e+03   -4.32867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16501e+03    1.51039e+05    7.96435e+05   -4.43894e+04   -5.76847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25754e+04   -4.77449e+06    9.37660e+05   -3.83683e+06   -3.79859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.01261e+02    2.64919e+01    4.99415e-06

           Step           Time
        9990000    19980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49468e+03    2.59173e+04    1.74448e+04    1.54489e+03   -4.34301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09446e+03    1.50496e+05    7.94716e+05   -4.43736e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21551e+04   -4.77473e+06    9.34368e+05   -3.84036e+06   -3.79858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.01118e+02   -4.72314e+01    5.04149e-06

           Step           Time
        9995000    19990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58253e+03    2.60234e+04    1.76775e+04    1.69631e+03   -4.37998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11338e+03    1.50803e+05    7.96225e+05   -4.44547e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24020e+04   -4.77376e+06    9.33719e+05   -3.84005e+06   -3.79848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.01853e+02    3.42912e+01    4.96623e-06

           Step           Time
       10000000    20000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51441e+03    2.61464e+04    1.75947e+04    1.63037e+03   -4.36988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18679e+03    1.50380e+05    7.97269e+05   -4.43814e+04   -5.77043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23160e+04   -4.77614e+06    9.37204e+05   -3.83894e+06   -3.79853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.01189e+02   -1.00473e+01    5.07715e-06

           Step           Time
       10005000    20010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83169e+03    2.58728e+04    1.76350e+04    1.72267e+03   -4.51597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10494e+03    1.50490e+05    7.95088e+05   -4.44012e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23359e+04   -4.77533e+06    9.33146e+05   -3.84219e+06   -3.79847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11819e+02   -2.01368e+02   -3.51197e+01    5.03864e-06

           Step           Time
       10010000    20020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32751e+03    2.59373e+04    1.76547e+04    1.63913e+03   -4.40526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18900e+03    1.50316e+05    8.00032e+05   -4.44438e+04   -5.77472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23917e+04   -4.77808e+06    9.37685e+05   -3.84039e+06   -3.79847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01754e+02    8.04057e+01    4.91269e-06

           Step           Time
       10015000    20030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39918e+03    2.63485e+04    1.77676e+04    1.71797e+03   -4.49591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26121e+03    1.50112e+05    7.97364e+05   -4.44167e+04   -5.77170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20546e+04   -4.77759e+06    9.36505e+05   -3.84109e+06   -3.79846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.01508e+02    1.19293e+01    4.94635e-06

           Step           Time
       10020000    20040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55410e+03    2.63085e+04    1.77208e+04    1.59023e+03   -4.46974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04749e+03    1.50501e+05    7.98279e+05   -4.44604e+04   -5.77423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21323e+04   -4.77903e+06    9.37560e+05   -3.84147e+06   -3.79836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.01905e+02    2.41147e+01    4.90527e-06

           Step           Time
       10025000    20050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49067e+03    2.59921e+04    1.77323e+04    1.57075e+03   -4.41414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17743e+03    1.50086e+05    7.97994e+05   -4.44653e+04   -5.77246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19997e+04   -4.77830e+06    9.36030e+05   -3.84227e+06   -3.79841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.01950e+02    5.68785e+01    5.15298e-06

           Step           Time
       10030000    20060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50308e+03    2.62689e+04    1.76408e+04    1.64218e+03   -4.48425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08067e+03    1.50826e+05    7.93930e+05   -4.44012e+04   -5.76536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21911e+04   -4.77417e+06    9.38300e+05   -3.83587e+06   -3.79842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.01368e+02   -2.86407e+01    4.96660e-06

           Step           Time
       10035000    20070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65374e+03    2.63338e+04    1.78014e+04    1.65978e+03   -4.33616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15299e+03    1.50132e+05    7.95560e+05   -4.44112e+04   -5.76732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19049e+04   -4.77487e+06    9.38965e+05   -3.83590e+06   -3.79838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13763e+02   -2.01458e+02   -1.19891e+01    5.09637e-06

           Step           Time
       10040000    20080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50734e+03    2.62020e+04    1.75976e+04    1.64722e+03   -4.27435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14445e+03    1.50022e+05    7.94274e+05   -4.44497e+04   -5.76691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20850e+04   -4.77615e+06    9.37843e+05   -3.83831e+06   -3.79828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.01808e+02    8.21384e+00    4.96047e-06

           Step           Time
       10045000    20090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34405e+03    2.63733e+04    1.78560e+04    1.59158e+03   -4.45729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05277e+03    1.50306e+05    7.99465e+05   -4.44702e+04   -5.77542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19436e+04   -4.77942e+06    9.37841e+05   -3.84158e+06   -3.79835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.01993e+02    3.67949e+01    4.94658e-06

           Step           Time
       10050000    20100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91353e+03    2.59416e+04    1.78983e+04    1.60290e+03   -4.35021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27976e+03    1.50398e+05    7.95664e+05   -4.44157e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24372e+04   -4.77632e+06    9.36679e+05   -3.83965e+06   -3.79832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.01499e+02    2.29428e+00    5.06103e-06

           Step           Time
       10055000    20110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42069e+03    2.57885e+04    1.76426e+04    1.52725e+03   -4.29488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23683e+03    1.50391e+05    7.95974e+05   -4.43927e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19088e+04   -4.77853e+06    9.36754e+05   -3.84177e+06   -3.79830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.01291e+02   -4.18181e+00    4.96876e-06

           Step           Time
       10060000    20120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57291e+03    2.61937e+04    1.75402e+04    1.63935e+03   -4.42390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11358e+03    1.51312e+05    7.93341e+05   -4.43792e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20895e+04   -4.77525e+06    9.37308e+05   -3.83794e+06   -3.79825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.01169e+02   -7.07624e+01    5.06039e-06

           Step           Time
       10065000    20130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41345e+03    2.59903e+04    1.76291e+04    1.54963e+03   -4.31481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18015e+03    1.50808e+05    7.97129e+05   -4.43650e+04   -5.76747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23409e+04   -4.77311e+06    9.34061e+05   -3.83905e+06   -3.79826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.01040e+02    1.48877e+01    4.93485e-06

           Step           Time
       10070000    20140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50576e+03    2.63471e+04    1.77390e+04    1.58034e+03   -4.34379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22906e+03    1.50772e+05    7.92126e+05   -4.43954e+04   -5.76269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20984e+04   -4.77303e+06    9.39433e+05   -3.83360e+06   -3.79828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.01316e+02   -3.84768e+01    5.06967e-06

           Step           Time
       10075000    20150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87175e+03    2.62403e+04    1.77428e+04    1.49409e+03   -4.45263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14647e+03    1.50230e+05    7.94400e+05   -4.44407e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21710e+04   -4.77474e+06    9.37127e+05   -3.83761e+06   -3.79822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.01726e+02   -3.26581e+01    4.99581e-06

           Step           Time
       10080000    20160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90800e+03    2.61765e+04    1.76629e+04    1.60664e+03   -4.31250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22182e+03    1.50318e+05    7.99722e+05   -4.44484e+04   -5.77338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22485e+04   -4.77628e+06    9.39700e+05   -3.83658e+06   -3.79818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.01796e+02    8.65096e+01    4.92099e-06

           Step           Time
       10085000    20170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36142e+03    2.62236e+04    1.76853e+04    1.59700e+03   -4.37762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20020e+03    1.50263e+05    7.91793e+05   -4.44368e+04   -5.76704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22106e+04   -4.77852e+06    9.34022e+05   -3.84450e+06   -3.79821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12112e+02   -2.01691e+02   -4.86301e+01    4.94276e-06

           Step           Time
       10090000    20180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54512e+03    2.63112e+04    1.76905e+04    1.65063e+03   -4.34715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31652e+03    1.50891e+05    7.95330e+05   -4.44410e+04   -5.76780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24737e+04   -4.77438e+06    9.38049e+05   -3.83633e+06   -3.79817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01729e+02    1.43752e+01    4.91659e-06

           Step           Time
       10095000    20190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67931e+03    2.56034e+04    1.79309e+04    1.68472e+03   -4.48438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00984e+03    1.50807e+05    7.98022e+05   -4.44562e+04   -5.77133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22806e+04   -4.77626e+06    9.36951e+05   -3.83931e+06   -3.79821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.01866e+02    2.33489e+01    5.07383e-06

           Step           Time
       10100000    20200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81293e+03    2.52277e+04    1.76001e+04    1.56496e+03   -4.37937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16113e+03    1.50662e+05    7.98315e+05   -4.44413e+04   -5.77557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22482e+04   -4.78080e+06    9.37060e+05   -3.84374e+06   -3.79822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.01731e+02    9.74437e+00    5.01213e-06

           Step           Time
       10105000    20210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36775e+03    2.59854e+04    1.75891e+04    1.60219e+03   -4.46730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00307e+03    1.50398e+05    7.97447e+05   -4.43922e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23167e+04   -4.77709e+06    9.34662e+05   -3.84243e+06   -3.79817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.01286e+02   -8.69606e+00    4.86549e-06

           Step           Time
       10110000    20220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33058e+03    2.62202e+04    1.76190e+04    1.49319e+03   -4.50395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10433e+03    1.50331e+05    8.01803e+05   -4.44718e+04   -5.77570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19647e+04   -4.77781e+06    9.35211e+05   -3.84260e+06   -3.79811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.02008e+02    1.14635e+02    4.95940e-06

           Step           Time
       10115000    20230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31008e+03    2.59689e+04    1.76525e+04    1.63158e+03   -4.49334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22562e+03    1.49910e+05    7.95288e+05   -4.43984e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20816e+04   -4.77795e+06    9.32484e+05   -3.84547e+06   -3.79812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11598e+02   -2.01343e+02   -6.83904e+01    4.94516e-06

           Step           Time
       10120000    20240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43739e+03    2.61355e+04    1.77049e+04    1.66592e+03   -4.54061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08073e+03    1.50589e+05    7.98049e+05   -4.44221e+04   -5.77018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22412e+04   -4.77524e+06    9.35673e+05   -3.83957e+06   -3.79808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.01557e+02    5.74300e+01    4.87352e-06

           Step           Time
       10125000    20250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41882e+03    2.58293e+04    1.77526e+04    1.66168e+03   -4.48205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19707e+03    1.50459e+05    7.98949e+05   -4.44213e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23591e+04   -4.77707e+06    9.36036e+05   -3.84104e+06   -3.79812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.01551e+02    4.79413e+01    5.08248e-06

           Step           Time
       10130000    20260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54408e+03    2.61462e+04    1.76143e+04    1.59629e+03   -4.47937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22521e+03    1.50445e+05    7.95761e+05   -4.43897e+04   -5.76781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24712e+04   -4.77487e+06    9.37492e+05   -3.83738e+06   -3.79808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.01264e+02   -1.43368e+01    5.05028e-06

           Step           Time
       10135000    20270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37195e+03    2.56777e+04    1.76172e+04    1.63251e+03   -4.29451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06011e+03    1.50555e+05    7.96306e+05   -4.44025e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24405e+04   -4.77669e+06    9.34384e+05   -3.84230e+06   -3.79811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.01380e+02    1.98426e+01    5.03787e-06

           Step           Time
       10140000    20280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43544e+03    2.59654e+04    1.76876e+04    1.65570e+03   -4.41316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25291e+03    1.50739e+05    7.92844e+05   -4.44463e+04   -5.76607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19324e+04   -4.77642e+06    9.41696e+05   -3.83473e+06   -3.79806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14676e+02   -2.01777e+02   -4.89003e+00    5.02396e-06

           Step           Time
       10145000    20290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39513e+03    2.58219e+04    1.76425e+04    1.61989e+03   -4.43535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06812e+03    1.50218e+05    7.96128e+05   -4.44468e+04   -5.76873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22983e+04   -4.77642e+06    9.36468e+05   -3.83995e+06   -3.79815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.01781e+02    1.99902e+00    5.02537e-06

           Step           Time
       10150000    20300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40833e+03    2.57768e+04    1.78535e+04    1.61995e+03   -4.32594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24283e+03    1.50315e+05    7.96840e+05   -4.43779e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24925e+04   -4.77365e+06    9.37548e+05   -3.83610e+06   -3.79806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01157e+02    2.80576e+01    5.04457e-06

Writing checkpoint, step 10151700 at Sun Mar 24 16:21:56 2024


           Step           Time
       10155000    20310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43793e+03    2.63014e+04    1.75018e+04    1.53899e+03   -4.38962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94268e+03    1.50036e+05    7.98593e+05   -4.44308e+04   -5.77210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22989e+04   -4.77727e+06    9.34221e+05   -3.84305e+06   -3.79803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.01636e+02    1.27924e+01    5.03995e-06

           Step           Time
       10160000    20320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68315e+03    2.63271e+04    1.76115e+04    1.69216e+03   -4.47719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13690e+03    1.49439e+05    7.93499e+05   -4.43628e+04   -5.76495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21287e+04   -4.77528e+06    9.37009e+05   -3.83827e+06   -3.79798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01020e+02   -4.42234e+01    4.98457e-06

           Step           Time
       10165000    20330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41039e+03    2.60606e+04    1.78976e+04    1.66778e+03   -4.35209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24745e+03    1.50963e+05    7.94601e+05   -4.44008e+04   -5.76591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22478e+04   -4.77357e+06    9.36994e+05   -3.83657e+06   -3.79798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.01364e+02   -8.55333e+00    5.06840e-06

           Step           Time
       10170000    20340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68964e+03    2.63813e+04    1.74804e+04    1.60907e+03   -4.38442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99027e+03    1.50124e+05    7.91799e+05   -4.43961e+04   -5.76401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20987e+04   -4.77562e+06    9.37718e+05   -3.83790e+06   -3.79798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.01322e+02   -8.50631e+01    4.87036e-06

           Step           Time
       10175000    20350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50703e+03    2.61962e+04    1.79329e+04    1.64529e+03   -4.42423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16281e+03    1.50403e+05    7.99027e+05   -4.44349e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19449e+04   -4.77496e+06    9.35937e+05   -3.83902e+06   -3.79791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.01673e+02    4.70571e+01    4.91823e-06

           Step           Time
       10180000    20360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36560e+03    2.55300e+04    1.74883e+04    1.63834e+03   -4.45325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24788e+03    1.50195e+05    7.93612e+05   -4.44507e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23396e+04   -4.78162e+06    9.38155e+05   -3.84346e+06   -3.79797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.01817e+02   -3.81983e+01    4.93625e-06

           Step           Time
       10185000    20370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38550e+03    2.56708e+04    1.77580e+04    1.50623e+03   -4.38270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19602e+03    1.49979e+05    7.95513e+05   -4.44153e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22340e+04   -4.77862e+06    9.35059e+05   -3.84356e+06   -3.79791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.01496e+02   -3.14752e+00    4.92543e-06

           Step           Time
       10190000    20380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52610e+03    2.64936e+04    1.76650e+04    1.64027e+03   -4.43536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03668e+03    1.49866e+05    7.96441e+05   -4.44009e+04   -5.76651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22721e+04   -4.77340e+06    9.38444e+05   -3.83496e+06   -3.79787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.01365e+02   -4.68697e+00    5.11591e-06

           Step           Time
       10195000    20390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63464e+03    2.60358e+04    1.79234e+04    1.61045e+03   -4.47043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05069e+03    1.49618e+05    7.97883e+05   -4.44285e+04   -5.77392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18599e+04   -4.78020e+06    9.35831e+05   -3.84437e+06   -3.79786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.01615e+02   -1.90482e+01    4.90427e-06

           Step           Time
       10200000    20400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44053e+03    2.63488e+04    1.77305e+04    1.60154e+03   -4.22989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21456e+03    1.50440e+05    7.94122e+05   -4.43592e+04   -5.76315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26963e+04   -4.77115e+06    9.38650e+05   -3.83250e+06   -3.79785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.00988e+02    6.15829e-01    5.15634e-06

           Step           Time
       10205000    20410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29323e+03    2.59619e+04    1.77301e+04    1.60731e+03   -4.35073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20816e+03    1.50055e+05    7.98066e+05   -4.44277e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19304e+04   -4.77852e+06    9.37119e+05   -3.84140e+06   -3.79779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.01608e+02    2.81670e+01    4.97836e-06

           Step           Time
       10210000    20420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49356e+03    2.60893e+04    1.78109e+04    1.71907e+03   -4.35696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08573e+03    1.49881e+05    7.96065e+05   -4.43742e+04   -5.76582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21063e+04   -4.77330e+06    9.39105e+05   -3.83419e+06   -3.79780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.01124e+02    6.58646e-01    5.06489e-06

           Step           Time
       10215000    20430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29696e+03    2.62872e+04    1.77416e+04    1.56956e+03   -4.33286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09049e+03    1.50439e+05    7.93484e+05   -4.43465e+04   -5.76619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20864e+04   -4.77588e+06    9.34280e+05   -3.84160e+06   -3.79778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.00873e+02   -7.84391e+01    5.02563e-06

           Step           Time
       10220000    20440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58008e+03    2.61614e+04    1.77448e+04    1.54665e+03   -4.30850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04559e+03    1.50211e+05    7.96955e+05   -4.43750e+04   -5.76942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21789e+04   -4.77568e+06    9.35647e+05   -3.84003e+06   -3.79769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.01131e+02   -6.47461e+00    5.10667e-06

           Step           Time
       10225000    20450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47231e+03    2.56646e+04    1.75087e+04    1.57504e+03   -4.27944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11639e+03    1.50147e+05    8.00069e+05   -4.44186e+04   -5.77650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18961e+04   -4.78075e+06    9.37461e+05   -3.84329e+06   -3.79770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.01526e+02    5.28331e+01    4.96608e-06

           Step           Time
       10230000    20460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65927e+03    2.66932e+04    1.77192e+04    1.66236e+03   -4.43338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01106e+03    1.49610e+05    7.95556e+05   -4.44373e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22504e+04   -4.77631e+06    9.35743e+05   -3.84057e+06   -3.79762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.01695e+02   -2.73726e+01    5.12100e-06

           Step           Time
       10235000    20470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68993e+03    2.62964e+04    1.77973e+04    1.60348e+03   -4.38515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05582e+03    1.50501e+05    7.99741e+05   -4.44088e+04   -5.77602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20943e+04   -4.77904e+06    9.37563e+05   -3.84148e+06   -3.79764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.01437e+02   -3.43098e+00    5.06827e-06

           Step           Time
       10240000    20480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39788e+03    2.59492e+04    1.75959e+04    1.59687e+03   -4.35124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26195e+03    1.49975e+05    7.94683e+05   -4.44279e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23266e+04   -4.77581e+06    9.33768e+05   -3.84204e+06   -3.79760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.01610e+02    1.99240e+01    5.03815e-06

           Step           Time
       10245000    20490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51065e+03    2.62038e+04    1.76864e+04    1.62089e+03   -4.37616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20899e+03    1.50426e+05    7.98921e+05   -4.44415e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21155e+04   -4.77872e+06    9.35448e+05   -3.84327e+06   -3.79757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.01733e+02    3.79458e+01    5.09743e-06

           Step           Time
       10250000    20500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66288e+03    2.65075e+04    1.76809e+04    1.52217e+03   -4.36868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05494e+03    1.49767e+05    7.98074e+05   -4.44021e+04   -5.77328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22542e+04   -4.77853e+06    9.39577e+05   -3.83895e+06   -3.79761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13968e+02   -2.01376e+02   -7.54980e+00    5.11366e-06

           Step           Time
       10255000    20510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31100e+03    2.60276e+04    1.76068e+04    1.55291e+03   -4.41264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16041e+03    1.49993e+05    7.94765e+05   -4.43290e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18951e+04   -4.77623e+06    9.36278e+05   -3.83995e+06   -3.79757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.00714e+02   -3.19269e+01    4.97189e-06

           Step           Time
       10260000    20520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48373e+03    2.61396e+04    1.77813e+04    1.64763e+03   -4.39785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20284e+03    1.50262e+05    7.94559e+05   -4.43956e+04   -5.76360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23228e+04   -4.77200e+06    9.37090e+05   -3.83491e+06   -3.79748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.01317e+02   -4.06970e+01    5.09123e-06

           Step           Time
       10265000    20530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40469e+03    2.59115e+04    1.75972e+04    1.54890e+03   -4.24143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06109e+03    1.50651e+05    7.95005e+05   -4.43667e+04   -5.76830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26041e+04   -4.77612e+06    9.34362e+05   -3.84176e+06   -3.79747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.01055e+02   -4.47307e+01    5.05000e-06

           Step           Time
       10270000    20540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45733e+03    2.65002e+04    1.76113e+04    1.61860e+03   -4.39948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09851e+03    1.50413e+05    7.96201e+05   -4.43990e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77395e+06    9.36798e+05   -3.83715e+06   -3.79744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.01348e+02    6.04126e-01    5.18315e-06

           Step           Time
       10275000    20550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80832e+03    2.57488e+04    1.76313e+04    1.62396e+03   -4.32130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12444e+03    1.50469e+05    8.00591e+05   -4.45047e+04   -5.77414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22035e+04   -4.77676e+06    9.36739e+05   -3.84003e+06   -3.79744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.02307e+02    1.17872e+02    5.10943e-06

           Step           Time
       10280000    20560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32433e+03    2.60778e+04    1.76827e+04    1.64623e+03   -4.50244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09357e+03    1.50708e+05    7.97168e+05   -4.43606e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20343e+04   -4.77484e+06    9.36403e+05   -3.83844e+06   -3.79743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.01001e+02    7.25600e+00    5.13304e-06

           Step           Time
       10285000    20570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35847e+03    2.57615e+04    1.75965e+04    1.67469e+03   -4.37535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04803e+03    1.50810e+05    7.96895e+05   -4.44239e+04   -5.77343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23008e+04   -4.77979e+06    9.36171e+05   -3.84362e+06   -3.79739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.01574e+02   -7.47667e+00    5.14698e-06

           Step           Time
       10290000    20580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37724e+03    2.63483e+04    1.77448e+04    1.53335e+03   -4.41474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19218e+03    1.50527e+05    7.92042e+05   -4.44055e+04   -5.76173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21541e+04   -4.77263e+06    9.35719e+05   -3.83691e+06   -3.79732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.01407e+02   -1.35351e+01    5.00411e-06

           Step           Time
       10295000    20590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65914e+03    2.61124e+04    1.77499e+04    1.65611e+03   -4.64822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07632e+03    1.50429e+05    7.98259e+05   -4.44625e+04   -5.77471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22154e+04   -4.77967e+06    9.38522e+05   -3.84114e+06   -3.79735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.01923e+02    2.69138e+01    5.18981e-06

           Step           Time
       10300000    20600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38458e+03    2.62255e+04    1.77429e+04    1.60699e+03   -4.39293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03726e+03    1.50097e+05    7.95791e+05   -4.44471e+04   -5.76949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22298e+04   -4.77722e+06    9.38212e+05   -3.83901e+06   -3.79733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01784e+02   -2.78297e+01    5.17192e-06

           Step           Time
       10305000    20610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69393e+03    2.63442e+04    1.77601e+04    1.68347e+03   -4.35308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07039e+03    1.49790e+05    8.00974e+05   -4.44326e+04   -5.77496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21199e+04   -4.77731e+06    9.38873e+05   -3.83844e+06   -3.79731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.01652e+02    5.71342e+01    5.13702e-06

           Step           Time
       10310000    20620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34233e+03    2.58931e+04    1.78242e+04    1.70619e+03   -4.35965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16356e+03    1.50297e+05    7.96374e+05   -4.43795e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23209e+04   -4.77769e+06    9.37509e+05   -3.84018e+06   -3.79727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.01172e+02   -3.25393e+01    5.01305e-06

           Step           Time
       10315000    20630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45212e+03    2.63933e+04    1.76234e+04    1.58237e+03   -4.35403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11546e+03    1.49742e+05    7.99376e+05   -4.44795e+04   -5.77379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22893e+04   -4.77805e+06    9.36485e+05   -3.84157e+06   -3.79718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.02078e+02    6.68885e+01    5.25591e-06

           Step           Time
       10320000    20640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26851e+03    2.62858e+04    1.77533e+04    1.51093e+03   -4.47488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16488e+03    1.50116e+05    7.91836e+05   -4.43528e+04   -5.75858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22316e+04   -4.77024e+06    9.37012e+05   -3.83323e+06   -3.79724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.00930e+02   -5.18512e+01    5.08436e-06

           Step           Time
       10325000    20650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59160e+03    2.59351e+04    1.76256e+04    1.57660e+03   -4.26825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97725e+03    1.50099e+05    7.99846e+05   -4.44131e+04   -5.77554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21240e+04   -4.77945e+06    9.37341e+05   -3.84211e+06   -3.79720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.01476e+02    2.82761e+01    5.08069e-06

           Step           Time
       10330000    20660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50422e+03    2.58666e+04    1.76464e+04    1.67658e+03   -4.28005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12145e+03    1.50229e+05    7.91422e+05   -4.44241e+04   -5.76298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20152e+04   -4.77520e+06    9.36060e+05   -3.83914e+06   -3.79719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.01576e+02   -8.07281e+01    5.18730e-06

           Step           Time
       10335000    20670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69227e+03    2.59210e+04    1.78135e+04    1.62439e+03   -4.40940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14375e+03    1.49881e+05    7.96702e+05   -4.44131e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21315e+04   -4.77596e+06    9.38594e+05   -3.83737e+06   -3.79719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.01476e+02    1.84315e+01    5.17129e-06

Writing checkpoint, step 10339100 at Sun Mar 24 16:36:56 2024


           Step           Time
       10340000    20680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46005e+03    2.62483e+04    1.75945e+04    1.53408e+03   -4.35160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12912e+03    1.49743e+05    7.94589e+05   -4.43944e+04   -5.76929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21233e+04   -4.77861e+06    9.35155e+05   -3.84346e+06   -3.79714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.01306e+02   -5.02774e+01    5.11964e-06

           Step           Time
       10345000    20690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43487e+03    2.62028e+04    1.78154e+04    1.63629e+03   -4.44374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26677e+03    1.50072e+05    7.95292e+05   -4.43430e+04   -5.76512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23933e+04   -4.77279e+06    9.37985e+05   -3.83481e+06   -3.79712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.00841e+02    1.22867e+01    5.01905e-06

           Step           Time
       10350000    20700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18403e+03    2.61557e+04    1.77075e+04    1.65161e+03   -4.45081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14724e+03    1.50672e+05    7.96140e+05   -4.43642e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22938e+04   -4.77666e+06    9.36798e+05   -3.83986e+06   -3.79714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.01033e+02   -5.13416e+00    5.13794e-06

           Step           Time
       10355000    20710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59061e+03    2.59995e+04    1.77406e+04    1.57378e+03   -4.35065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01345e+03    1.50138e+05    7.93126e+05   -4.44533e+04   -5.76651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20602e+04   -4.77707e+06    9.36221e+05   -3.84085e+06   -3.79707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.01840e+02   -7.44379e+01    5.01622e-06

           Step           Time
       10360000    20720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23764e+03    2.56662e+04    1.75328e+04    1.61789e+03   -4.30406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15911e+03    1.50482e+05    7.91787e+05   -4.44010e+04   -5.76228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23263e+04   -4.77418e+06    9.35511e+05   -3.83866e+06   -3.79710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.01366e+02   -5.95383e+01    5.04885e-06

           Step           Time
       10365000    20730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64264e+03    2.59004e+04    1.78982e+04    1.60692e+03   -4.52716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12440e+03    1.50050e+05    7.98558e+05   -4.43909e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21592e+04   -4.77638e+06    9.37746e+05   -3.83864e+06   -3.79706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.01275e+02    1.77146e+01    5.23953e-06

           Step           Time
       10370000    20740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58264e+03    2.62436e+04    1.79148e+04    1.57765e+03   -4.41688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11678e+03    1.50020e+05    7.93083e+05   -4.43551e+04   -5.76219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23615e+04   -4.77207e+06    9.37800e+05   -3.83427e+06   -3.79700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.00951e+02   -3.28871e+01    5.16552e-06

           Step           Time
       10375000    20750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32445e+03    2.62548e+04    1.76352e+04    1.57928e+03   -4.37697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12247e+03    1.50210e+05    7.98741e+05   -4.44040e+04   -5.77457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18574e+04   -4.77963e+06    9.36529e+05   -3.84310e+06   -3.79696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01393e+02    1.26806e+01    5.15364e-06

           Step           Time
       10380000    20760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32848e+03    2.58544e+04    1.78701e+04    1.58633e+03   -4.47398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24612e+03    1.50566e+05    7.98361e+05   -4.44109e+04   -5.77348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23809e+04   -4.77817e+06    9.37258e+05   -3.84091e+06   -3.79698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01456e+02    2.09173e+01    5.03401e-06

           Step           Time
       10385000    20770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43671e+03    2.62614e+04    1.76969e+04    1.49632e+03   -4.47404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09377e+03    1.49615e+05    7.96350e+05   -4.44303e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22849e+04   -4.77816e+06    9.37939e+05   -3.84022e+06   -3.79701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.01632e+02   -1.34958e+01    5.23434e-06

           Step           Time
       10390000    20780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54516e+03    2.59983e+04    1.74998e+04    1.64622e+03   -4.43513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14396e+03    1.50433e+05    7.97288e+05   -4.44351e+04   -5.77307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20151e+04   -4.77937e+06    9.36458e+05   -3.84291e+06   -3.79690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.01676e+02   -3.43404e+00    5.30741e-06

           Step           Time
       10395000    20790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34302e+03    2.58986e+04    1.76469e+04    1.55484e+03   -4.50669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14530e+03    1.49739e+05    7.94745e+05   -4.43918e+04   -5.76563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23270e+04   -4.77513e+06    9.37275e+05   -3.83785e+06   -3.79695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.01283e+02   -1.77111e+01    5.14307e-06

           Step           Time
       10400000    20800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62624e+03    2.56642e+04    1.76338e+04    1.61940e+03   -4.40666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31191e+03    1.49832e+05    7.94143e+05   -4.44074e+04   -5.76474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19803e+04   -4.77475e+06    9.37154e+05   -3.83759e+06   -3.79692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.01425e+02    8.15231e+00    5.11326e-06

           Step           Time
       10405000    20810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28595e+03    2.57393e+04    1.76764e+04    1.63607e+03   -4.34643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16938e+03    1.49725e+05    7.97401e+05   -4.44263e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20275e+04   -4.78029e+06    9.36655e+05   -3.84363e+06   -3.79687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.01596e+02    1.52923e+01    5.10199e-06

           Step           Time
       10410000    20820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29930e+03    2.60154e+04    1.75501e+04    1.68665e+03   -4.26366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13486e+03    1.49820e+05    7.99323e+05   -4.44320e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20972e+04   -4.77744e+06    9.34994e+05   -3.84245e+06   -3.79687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.01647e+02    5.49677e+01    5.18374e-06

           Step           Time
       10415000    20830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47709e+03    2.58328e+04    1.75951e+04    1.42635e+03   -4.40565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15680e+03    1.49779e+05    8.01026e+05   -4.44211e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23103e+04   -4.77630e+06    9.35642e+05   -3.84066e+06   -3.79686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.01548e+02    6.77980e+01    5.34700e-06

           Step           Time
       10420000    20840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33732e+03    2.60413e+04    1.76825e+04    1.63209e+03   -4.33512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06454e+03    1.49421e+05    7.96203e+05   -4.43869e+04   -5.76730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25040e+04   -4.77514e+06    9.34828e+05   -3.84031e+06   -3.79682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.01238e+02   -3.16483e-01    5.13682e-06

           Step           Time
       10425000    20850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41974e+03    2.60769e+04    1.77738e+04    1.58667e+03   -4.29110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09611e+03    1.50175e+05    7.97024e+05   -4.44189e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22589e+04   -4.77743e+06    9.38600e+05   -3.83883e+06   -3.79684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.01528e+02    5.47906e+00    5.13746e-06

           Step           Time
       10430000    20860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51412e+03    2.57608e+04    1.76030e+04    1.57908e+03   -4.39677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14092e+03    1.49614e+05    8.00039e+05   -4.44204e+04   -5.77396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22635e+04   -4.77826e+06    9.39874e+05   -3.83839e+06   -3.79682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14067e+02   -2.01542e+02    4.98920e+01    5.09884e-06

           Step           Time
       10435000    20870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16481e+03    2.59451e+04    1.76459e+04    1.61541e+03   -4.32694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29272e+03    1.50150e+05    7.96211e+05   -4.44568e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22907e+04   -4.77582e+06    9.37559e+05   -3.83826e+06   -3.79675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.01872e+02    3.38915e+01    5.10527e-06

           Step           Time
       10440000    20880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55825e+03    2.56230e+04    1.76734e+04    1.58322e+03   -4.39445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26643e+03    1.49839e+05    7.97984e+05   -4.44245e+04   -5.77354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22537e+04   -4.77958e+06    9.32546e+05   -3.84703e+06   -3.79667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11618e+02   -2.01579e+02   -2.66075e+00    5.15724e-06

           Step           Time
       10445000    20890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33348e+03    2.58955e+04    1.76599e+04    1.59695e+03   -4.41125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06961e+03    1.50161e+05    7.92856e+05   -4.43554e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21096e+04   -4.77868e+06    9.35326e+05   -3.84336e+06   -3.79670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.00953e+02   -9.77474e+01    5.17662e-06

           Step           Time
       10450000    20900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17253e+03    2.60976e+04    1.77131e+04    1.59769e+03   -4.38536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06570e+03    1.49325e+05    7.98322e+05   -4.44018e+04   -5.77414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19926e+04   -4.78064e+06    9.36676e+05   -3.84396e+06   -3.79667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.01374e+02   -2.07297e+00    5.20932e-06

           Step           Time
       10455000    20910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37905e+03    2.58845e+04    1.77027e+04    1.56278e+03   -4.39744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20252e+03    1.49975e+05    7.96304e+05   -4.44593e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21929e+04   -4.77750e+06    9.37340e+05   -3.84016e+06   -3.79666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.01895e+02    1.06879e+01    5.12005e-06

           Step           Time
       10460000    20920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59980e+03    2.61061e+04    1.76821e+04    1.62320e+03   -4.43829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18327e+03    1.50354e+05    7.97836e+05   -4.43335e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20210e+04   -4.77604e+06    9.37020e+05   -3.83902e+06   -3.79668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.00755e+02   -5.22247e-01    5.19101e-06

           Step           Time
       10465000    20930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66011e+03    2.62408e+04    1.78218e+04    1.54615e+03   -4.28469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14370e+03    1.49676e+05    7.97592e+05   -4.42944e+04   -5.76855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20558e+04   -4.77439e+06    9.35879e+05   -3.83851e+06   -3.79659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.00401e+02   -3.81093e+01    5.18476e-06

           Step           Time
       10470000    20940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55328e+03    2.59077e+04    1.76261e+04    1.57993e+03   -4.31180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93966e+03    1.49544e+05    8.00482e+05   -4.43975e+04   -5.77413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21212e+04   -4.77809e+06    9.36320e+05   -3.84177e+06   -3.79665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01335e+02    1.75508e+01    5.22629e-06

           Step           Time
       10475000    20950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44167e+03    2.60693e+04    1.76344e+04    1.63173e+03   -4.50282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02954e+03    1.50408e+05    7.95612e+05   -4.43591e+04   -5.76719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23421e+04   -4.77489e+06    9.34036e+05   -3.84085e+06   -3.79656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.00987e+02   -1.61615e+01    5.20828e-06

           Step           Time
       10480000    20960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53892e+03    2.58793e+04    1.77185e+04    1.65687e+03   -4.28681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14914e+03    1.49695e+05    8.01322e+05   -4.43772e+04   -5.77617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24471e+04   -4.77843e+06    9.36714e+05   -3.84172e+06   -3.79649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.01151e+02    6.05950e+01    5.20535e-06

           Step           Time
       10485000    20970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46409e+03    2.58002e+04    1.76944e+04    1.66133e+03   -4.45537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06175e+03    1.50293e+05    7.95327e+05   -4.44550e+04   -5.76934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22596e+04   -4.77769e+06    9.38926e+05   -3.83877e+06   -3.79660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.01856e+02   -5.01561e+00    5.21990e-06

           Step           Time
       10490000    20980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57282e+03    2.58528e+04    1.76590e+04    1.54572e+03   -4.47155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91031e+03    1.50371e+05    7.90840e+05   -4.44091e+04   -5.76478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23969e+04   -4.77751e+06    9.34762e+05   -3.84274e+06   -3.79650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.01439e+02   -8.37454e+01    5.21973e-06

           Step           Time
       10495000    20990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55942e+03    2.59939e+04    1.75932e+04    1.59749e+03   -4.31677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08583e+03    1.50022e+05    7.97304e+05   -4.43601e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21135e+04   -4.77537e+06    9.37479e+05   -3.83789e+06   -3.79651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.00996e+02    9.23370e+00    5.12934e-06

           Step           Time
       10500000    21000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30435e+03    2.62067e+04    1.77359e+04    1.55159e+03   -4.45017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09315e+03    1.50056e+05    7.97831e+05   -4.43930e+04   -5.76953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19851e+04   -4.77561e+06    9.34283e+05   -3.84132e+06   -3.79639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12199e+02   -2.01293e+02    3.24575e+01    5.28836e-06

           Step           Time
       10505000    21010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55962e+03    2.62647e+04    1.77903e+04    1.59026e+03   -4.39954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13049e+03    1.50180e+05    7.91551e+05   -4.43589e+04   -5.76256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20973e+04   -4.77415e+06    9.35566e+05   -3.83858e+06   -3.79644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.00985e+02   -9.77447e+01    5.15602e-06

           Step           Time
       10510000    21020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53086e+03    2.59538e+04    1.75690e+04    1.48478e+03   -4.36967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04474e+03    1.50601e+05    7.91139e+05   -4.43678e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21964e+04   -4.77679e+06    9.36525e+05   -3.84026e+06   -3.79640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.01065e+02   -7.54734e+01    5.07849e-06

           Step           Time
       10515000    21030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73279e+03    2.60365e+04    1.76954e+04    1.59855e+03   -4.44106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21035e+03    1.50541e+05    7.94666e+05   -4.43970e+04   -5.76778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21842e+04   -4.77596e+06    9.37522e+05   -3.83843e+06   -3.79633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.01330e+02   -4.54272e+01    5.28506e-06

           Step           Time
       10520000    21040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55028e+03    2.58463e+04    1.74548e+04    1.66598e+03   -4.44715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15854e+03    1.50623e+05    7.97876e+05   -4.42897e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20061e+04   -4.77530e+06    9.35450e+05   -3.83985e+06   -3.79632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.00360e+02    3.66481e+00    5.20624e-06

           Step           Time
       10525000    21050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44579e+03    2.62924e+04    1.78637e+04    1.59123e+03   -4.43056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04466e+03    1.50556e+05    7.93044e+05   -4.44012e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23740e+04   -4.77870e+06    9.35793e+05   -3.84290e+06   -3.79624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01368e+02   -7.64647e+01    5.15735e-06

Writing checkpoint, step 10526300 at Sun Mar 24 16:51:56 2024


           Step           Time
       10530000    21060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61856e+03    2.64534e+04    1.74462e+04    1.58887e+03   -4.30656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02029e+03    1.49959e+05    7.91340e+05   -4.43979e+04   -5.76402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21110e+04   -4.77618e+06    9.35760e+05   -3.84042e+06   -3.79627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.01338e+02   -8.71344e+01    5.30963e-06

           Step           Time
       10535000    21070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40699e+03    2.66424e+04    1.75503e+04    1.54592e+03   -4.49085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23700e+03    1.49908e+05    8.00218e+05   -4.44399e+04   -5.77463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22758e+04   -4.77778e+06    9.36286e+05   -3.84150e+06   -3.79620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.01719e+02    7.13146e+01    5.30066e-06

           Step           Time
       10540000    21080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34698e+03    2.61789e+04    1.77370e+04    1.71200e+03   -4.34305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02823e+03    1.50843e+05    7.97833e+05   -4.43820e+04   -5.76826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22432e+04   -4.77307e+06    9.36777e+05   -3.83629e+06   -3.79615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.01194e+02    5.84383e+01    5.30768e-06

           Step           Time
       10545000    21090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39946e+03    2.64086e+04    1.77646e+04    1.70913e+03   -4.36919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01302e+03    1.50192e+05    7.97339e+05   -4.44460e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21889e+04   -4.77898e+06    9.38021e+05   -3.84096e+06   -3.79616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.01774e+02    1.64317e+01    5.08871e-06

           Step           Time
       10550000    21100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45108e+03    2.58637e+04    1.75659e+04    1.58144e+03   -4.32553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20558e+03    1.50604e+05    7.95568e+05   -4.43159e+04   -5.76611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22396e+04   -4.77367e+06    9.36835e+05   -3.83683e+06   -3.79616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.00596e+02   -2.52256e+01    5.09841e-06

           Step           Time
       10555000    21110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60764e+03    2.63927e+04    1.77820e+04    1.64126e+03   -4.38966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07529e+03    1.49511e+05    7.96093e+05   -4.43694e+04   -5.76630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21706e+04   -4.77379e+06    9.36122e+05   -3.83767e+06   -3.79618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.01080e+02   -6.80006e+00    5.12331e-06

           Step           Time
       10560000    21120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35272e+03    2.56987e+04    1.76021e+04    1.52031e+03   -4.40398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19978e+03    1.50925e+05    7.95989e+05   -4.44675e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20618e+04   -4.77794e+06    9.35203e+05   -3.84274e+06   -3.79616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.01970e+02    3.57451e+01    5.04274e-06

           Step           Time
       10565000    21130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44599e+03    2.60506e+04    1.77688e+04    1.68264e+03   -4.55664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10430e+03    1.50259e+05    7.98776e+05   -4.44175e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21951e+04   -4.77598e+06    9.36552e+05   -3.83942e+06   -3.79611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.01515e+02    3.12486e+01    5.09896e-06

           Step           Time
       10570000    21140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27811e+03    2.64429e+04    1.77437e+04    1.62517e+03   -4.33803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12742e+03    1.49881e+05    7.97996e+05   -4.44134e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20179e+04   -4.77508e+06    9.35482e+05   -3.83960e+06   -3.79612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.01479e+02    5.20782e+01    5.18176e-06

           Step           Time
       10575000    21150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33522e+03    2.61113e+04    1.79272e+04    1.62093e+03   -4.37383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13819e+03    1.50241e+05    7.95232e+05   -4.44185e+04   -5.76651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25742e+04   -4.77412e+06    9.37604e+05   -3.83652e+06   -3.79606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01525e+02    8.28348e+00    5.13522e-06

           Step           Time
       10580000    21160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52477e+03    2.61682e+04    1.75442e+04    1.66574e+03   -4.40359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06127e+03    1.49379e+05    7.97486e+05   -4.43771e+04   -5.77387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19185e+04   -4.78091e+06    9.36481e+05   -3.84443e+06   -3.79606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.01150e+02   -3.13803e+01    5.00514e-06

           Step           Time
       10585000    21170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38655e+03    2.62218e+04    1.75220e+04    1.59517e+03   -4.26043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02126e+03    1.50350e+05    7.97456e+05   -4.44114e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19703e+04   -4.77876e+06    9.34311e+05   -3.84445e+06   -3.79600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.01461e+02    1.20435e+01    5.26228e-06

           Step           Time
       10590000    21180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51992e+03    2.58913e+04    1.75781e+04    1.64516e+03   -4.33729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08821e+03    1.50874e+05    7.97457e+05   -4.43570e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22551e+04   -4.77630e+06    9.34150e+05   -3.84215e+06   -3.79597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.00968e+02   -1.52539e+00    5.13186e-06

           Step           Time
       10595000    21190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61786e+03    2.57621e+04    1.75016e+04    1.50454e+03   -4.38635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16591e+03    1.50466e+05    7.95602e+05   -4.43913e+04   -5.76607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20384e+04   -4.77419e+06    9.36345e+05   -3.83785e+06   -3.79597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01279e+02   -1.22092e+01    5.17640e-06

           Step           Time
       10600000    21200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52504e+03    2.64744e+04    1.77207e+04    1.63135e+03   -4.42350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22425e+03    1.49720e+05    7.99135e+05   -4.44180e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20575e+04   -4.77487e+06    9.38437e+05   -3.83643e+06   -3.79593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.01520e+02    7.05810e+01    5.25704e-06

           Step           Time
       10605000    21210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45546e+03    2.59684e+04    1.75768e+04    1.58739e+03   -4.36469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06298e+03    1.50456e+05    7.92472e+05   -4.43234e+04   -5.76686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22911e+04   -4.77768e+06    9.37299e+05   -3.84038e+06   -3.79585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.00664e+02   -6.63154e+01    5.25220e-06

           Step           Time
       10610000    21220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75814e+03    2.62704e+04    1.75079e+04    1.49666e+03   -4.32827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90923e+03    1.49718e+05    7.98138e+05   -4.43950e+04   -5.77394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23456e+04   -4.77952e+06    9.34932e+05   -3.84459e+06   -3.79583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.01312e+02   -1.74995e+01    5.20899e-06

           Step           Time
       10615000    21230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55253e+03    2.60169e+04    1.77382e+04    1.51577e+03   -4.42721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21537e+03    1.50309e+05    7.96959e+05   -4.44173e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21769e+04   -4.77525e+06    9.37227e+05   -3.83802e+06   -3.79583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01514e+02    3.84489e+01    5.05456e-06

           Step           Time
       10620000    21240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25768e+03    2.61221e+04    1.76828e+04    1.66703e+03   -4.32503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01349e+03    1.50250e+05    7.99053e+05   -4.44202e+04   -5.77431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24047e+04   -4.77860e+06    9.37865e+05   -3.84074e+06   -3.79583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.01540e+02    2.30741e+01    5.19793e-06

           Step           Time
       10625000    21250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51875e+03    2.56981e+04    1.78328e+04    1.65446e+03   -4.26870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15503e+03    1.50520e+05    7.97072e+05   -4.44477e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24548e+04   -4.77842e+06    9.35812e+05   -3.84261e+06   -3.79574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.01789e+02    1.89873e+01    5.21371e-06

           Step           Time
       10630000    21260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57667e+03    2.68019e+04    1.75492e+04    1.66123e+03   -4.49207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04134e+03    1.49671e+05    7.93017e+05   -4.43067e+04   -5.76381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22650e+04   -4.77403e+06    9.36846e+05   -3.83718e+06   -3.79566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.00513e+02   -7.09653e+01    5.20005e-06

           Step           Time
       10635000    21270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58994e+03    2.63046e+04    1.75957e+04    1.61875e+03   -4.41594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14502e+03    1.49802e+05    7.95210e+05   -4.44451e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22400e+04   -4.77512e+06    9.36862e+05   -3.83826e+06   -3.79565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.01766e+02   -7.19724e+00    4.98000e-06

           Step           Time
       10640000    21280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57752e+03    2.56964e+04    1.75838e+04    1.69087e+03   -4.22961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26937e+03    1.50003e+05    7.94928e+05   -4.44054e+04   -5.76657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23110e+04   -4.77514e+06    9.41123e+05   -3.83402e+06   -3.79576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14484e+02   -2.01406e+02    1.53244e+01    5.19040e-06

           Step           Time
       10645000    21290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20910e+03    2.61449e+04    1.75807e+04    1.58526e+03   -4.31439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05555e+03    1.50444e+05    7.94943e+05   -4.43802e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20651e+04   -4.78086e+06    9.37043e+05   -3.84382e+06   -3.79558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.01178e+02   -4.85858e+01    5.18074e-06

           Step           Time
       10650000    21300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41823e+03    2.61685e+04    1.76560e+04    1.56338e+03   -4.33512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02776e+03    1.50069e+05    7.98358e+05   -4.44200e+04   -5.77396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21912e+04   -4.77926e+06    9.35558e+05   -3.84371e+06   -3.79555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.01538e+02    2.69910e+01    5.25044e-06

           Step           Time
       10655000    21310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34285e+03    2.60168e+04    1.77055e+04    1.59992e+03   -4.35734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11634e+03    1.49866e+05    7.99307e+05   -4.44381e+04   -5.77662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18450e+04   -4.78162e+06    9.36366e+05   -3.84525e+06   -3.79564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01702e+02    2.66836e+01    5.26251e-06

           Step           Time
       10660000    21320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70176e+03    2.58124e+04    1.76133e+04    1.60946e+03   -4.41217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03052e+03    1.50434e+05    7.97337e+05   -4.43600e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20355e+04   -4.77662e+06    9.34125e+05   -3.84249e+06   -3.79556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.00995e+02   -4.57877e+01    5.14979e-06

           Step           Time
       10665000    21330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56498e+03    2.60940e+04    1.76364e+04    1.48630e+03   -4.41370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03202e+03    1.50471e+05    7.93298e+05   -4.44162e+04   -5.76675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25892e+04   -4.77641e+06    9.36204e+05   -3.84020e+06   -3.79559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.01504e+02   -5.15345e+01    5.17393e-06

           Step           Time
       10670000    21340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21495e+03    2.61202e+04    1.74826e+04    1.63067e+03   -4.31011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21917e+03    1.50633e+05    7.98330e+05   -4.44207e+04   -5.77269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20993e+04   -4.77769e+06    9.34500e+05   -3.84319e+06   -3.79548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.01545e+02    4.69188e+01    5.11431e-06

           Step           Time
       10675000    21350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40090e+03    2.54254e+04    1.77775e+04    1.66523e+03   -4.25793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16371e+03    1.50855e+05    7.93334e+05   -4.44460e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20816e+04   -4.78119e+06    9.37430e+05   -3.84376e+06   -3.79555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.01775e+02   -4.78951e+01    5.18772e-06

           Step           Time
       10680000    21360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33156e+03    2.61916e+04    1.75384e+04    1.56709e+03   -4.38007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11275e+03    1.51148e+05    7.96711e+05   -4.44332e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22683e+04   -4.77621e+06    9.34303e+05   -3.84190e+06   -3.79542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12205e+02   -2.01659e+02    1.88566e+01    5.16322e-06

           Step           Time
       10685000    21370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51765e+03    2.57709e+04    1.75870e+04    1.71491e+03   -4.50538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18185e+03    1.50640e+05    8.00983e+05   -4.44808e+04   -5.77649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19234e+04   -4.77915e+06    9.36437e+05   -3.84272e+06   -3.79550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.02090e+02    1.02023e+02    5.21576e-06

           Step           Time
       10690000    21380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64069e+03    2.56899e+04    1.77044e+04    1.55991e+03   -4.28508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11751e+03    1.50443e+05    7.92337e+05   -4.43745e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22025e+04   -4.77700e+06    9.36636e+05   -3.84036e+06   -3.79551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.01126e+02   -8.81327e+01    5.17774e-06

           Step           Time
       10695000    21390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41336e+03    2.63394e+04    1.79611e+04    1.63055e+03   -4.43668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02446e+03    1.50748e+05    7.97954e+05   -4.44305e+04   -5.77419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20685e+04   -4.77892e+06    9.37955e+05   -3.84096e+06   -3.79548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.01633e+02    2.42243e+01    5.11941e-06

           Step           Time
       10700000    21400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38021e+03    2.63121e+04    1.78668e+04    1.57976e+03   -4.41525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13134e+03    1.51045e+05    7.94751e+05   -4.43709e+04   -5.76523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24830e+04   -4.77247e+06    9.36474e+05   -3.83600e+06   -3.79543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01093e+02   -1.37732e+01    5.22943e-06

           Step           Time
       10705000    21410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33463e+03    2.59641e+04    1.75797e+04    1.54104e+03   -4.43438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09668e+03    1.50556e+05    8.00144e+05   -4.44150e+04   -5.77762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20639e+04   -4.78118e+06    9.34556e+05   -3.84663e+06   -3.79544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12290e+02   -2.01493e+02    2.65917e+01    5.08019e-06

           Step           Time
       10710000    21420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64368e+03    2.62132e+04    1.78883e+04    1.59973e+03   -4.33631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97570e+03    1.50372e+05    7.99036e+05   -4.44128e+04   -5.77288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24052e+04   -4.77649e+06    9.38123e+05   -3.83837e+06   -3.79532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.01473e+02    3.09050e+01    5.20105e-06

           Step           Time
       10715000    21430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16495e+03    2.59578e+04    1.77150e+04    1.54687e+03   -4.35769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33880e+03    1.50954e+05    7.94994e+05   -4.43872e+04   -5.76830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22395e+04   -4.77613e+06    9.37882e+05   -3.83825e+06   -3.79538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.01241e+02    1.03069e+01    5.24844e-06

Writing checkpoint, step 10717500 at Sun Mar 24 17:06:56 2024


           Step           Time
       10720000    21440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66985e+03    2.62934e+04    1.74423e+04    1.61340e+03   -4.41312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14408e+03    1.51476e+05    7.97888e+05   -4.44066e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21619e+04   -4.77443e+06    9.35766e+05   -3.83866e+06   -3.79533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.01417e+02    3.77907e+01    5.16057e-06

           Step           Time
       10725000    21450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45235e+03    2.63778e+04    1.76607e+04    1.54951e+03   -4.39630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16604e+03    1.50858e+05    7.94617e+05   -4.44438e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20628e+04   -4.77718e+06    9.36785e+05   -3.84040e+06   -3.79530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01754e+02    2.78390e+01    5.12126e-06

           Step           Time
       10730000    21460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35138e+03    2.60039e+04    1.76941e+04    1.68620e+03   -4.43997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14351e+03    1.51381e+05    8.00511e+05   -4.44242e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23581e+04   -4.77449e+06    9.36771e+05   -3.83772e+06   -3.79524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01577e+02    6.88245e+01    5.17337e-06

           Step           Time
       10735000    21470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14937e+03    2.61997e+04    1.79118e+04    1.67449e+03   -4.46411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09290e+03    1.51274e+05    7.97153e+05   -4.44968e+04   -5.77205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22613e+04   -4.77730e+06    9.35060e+05   -3.84224e+06   -3.79530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.02235e+02    4.12992e+01    4.97468e-06

           Step           Time
       10740000    21480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61425e+03    2.54186e+04    1.77689e+04    1.49174e+03   -4.29852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14153e+03    1.50668e+05    8.00177e+05   -4.44396e+04   -5.77618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19423e+04   -4.77970e+06    9.35996e+05   -3.84370e+06   -3.79526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.01716e+02    3.51249e+01    5.19478e-06

           Step           Time
       10745000    21490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25458e+03    2.62400e+04    1.78620e+04    1.63627e+03   -4.46389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16805e+03    1.50648e+05    8.00561e+05   -4.44706e+04   -5.77971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21310e+04   -4.78215e+06    9.35851e+05   -3.84629e+06   -3.79519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.01997e+02    5.67387e+01    5.16812e-06

           Step           Time
       10750000    21500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54683e+03    2.61597e+04    1.77145e+04    1.56206e+03   -4.52923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08132e+03    1.50877e+05    7.92949e+05   -4.44262e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21471e+04   -4.77617e+06    9.39394e+05   -3.83678e+06   -3.79525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.01595e+02   -6.43925e+01    5.17591e-06

           Step           Time
       10755000    21510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28430e+03    2.64021e+04    1.75462e+04    1.63161e+03   -4.43295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11555e+03    1.51155e+05    7.96691e+05   -4.44666e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20910e+04   -4.77779e+06    9.35880e+05   -3.84191e+06   -3.79516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.01961e+02    3.35461e+01    5.20373e-06

           Step           Time
       10760000    21520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62409e+03    2.61571e+04    1.74861e+04    1.57951e+03   -4.43187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00670e+03    1.50840e+05    7.98465e+05   -4.44543e+04   -5.77483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19235e+04   -4.77964e+06    9.38733e+05   -3.84091e+06   -3.79521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.01849e+02    7.07344e+00    5.09802e-06

           Step           Time
       10765000    21530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73379e+03    2.66043e+04    1.74019e+04    1.60869e+03   -4.41876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09783e+03    1.50351e+05    7.96712e+05   -4.44025e+04   -5.77258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21045e+04   -4.77879e+06    9.39609e+05   -3.83918e+06   -3.79511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13978e+02   -2.01380e+02   -1.23433e+01    5.10929e-06

           Step           Time
       10770000    21540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51292e+03    2.61616e+04    1.78972e+04    1.59214e+03   -4.42357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18219e+03    1.50780e+05    7.94260e+05   -4.44612e+04   -5.76937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21800e+04   -4.77769e+06    9.35782e+05   -3.84191e+06   -3.79508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.01913e+02   -1.17977e+01    5.24344e-06

           Step           Time
       10775000    21550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11218e+03    2.64460e+04    1.78271e+04    1.66936e+03   -4.52610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24452e+03    1.50633e+05    7.97078e+05   -4.43220e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23310e+04   -4.77671e+06    9.36228e+05   -3.84048e+06   -3.79506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.00651e+02    1.37113e+01    5.25581e-06

           Step           Time
       10780000    21560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57154e+03    2.61310e+04    1.75774e+04    1.60116e+03   -4.53900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04707e+03    1.50514e+05    7.98468e+05   -4.44352e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23281e+04   -4.77621e+06    9.36042e+05   -3.84017e+06   -3.79500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.01676e+02    2.16981e+01    5.14044e-06

           Step           Time
       10785000    21570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43160e+03    2.63410e+04    1.77359e+04    1.50482e+03   -4.43356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19002e+03    1.50659e+05    7.96182e+05   -4.44107e+04   -5.76924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23188e+04   -4.77573e+06    9.39829e+05   -3.83590e+06   -3.79498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14052e+02   -2.01454e+02    1.33227e+01    5.30083e-06

           Step           Time
       10790000    21580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75165e+03    2.66176e+04    1.76443e+04    1.63206e+03   -4.38878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15262e+03    1.50692e+05    7.93473e+05   -4.44024e+04   -5.76557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22445e+04   -4.77415e+06    9.37783e+05   -3.83637e+06   -3.79496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01379e+02   -4.53742e+01    5.15159e-06

           Step           Time
       10795000    21590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75802e+03    2.59672e+04    1.75905e+04    1.63992e+03   -4.42209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21928e+03    1.49428e+05    7.97452e+05   -4.44005e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22299e+04   -4.77697e+06    9.34554e+05   -3.84242e+06   -3.79498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.01361e+02    2.59184e+01    5.24330e-06

           Step           Time
       10800000    21600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46997e+03    2.65880e+04    1.74330e+04    1.57345e+03   -4.42625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24953e+03    1.49572e+05    7.98703e+05   -4.44083e+04   -5.77349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20424e+04   -4.77869e+06    9.37827e+05   -3.84087e+06   -3.79490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.01433e+02    3.65799e+01    5.05722e-06

           Step           Time
       10805000    21610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59448e+03    2.61141e+04    1.75986e+04    1.65016e+03   -4.49262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16839e+03    1.50634e+05    7.96876e+05   -4.44146e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22417e+04   -4.77959e+06    9.37304e+05   -3.84228e+06   -3.79486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.01490e+02    1.39834e+01    5.25285e-06

           Step           Time
       10810000    21620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34466e+03    2.56295e+04    1.75933e+04    1.56408e+03   -4.31839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09981e+03    1.50243e+05    7.96951e+05   -4.43780e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22294e+04   -4.77796e+06    9.34606e+05   -3.84336e+06   -3.79488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.01158e+02    3.39516e+00    5.34544e-06

           Step           Time
       10815000    21630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21974e+03    2.60111e+04    1.78054e+04    1.66942e+03   -4.54777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10753e+03    1.50448e+05    7.99313e+05   -4.43590e+04   -5.77430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19799e+04   -4.77865e+06    9.36421e+05   -3.84223e+06   -3.79481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.00986e+02    2.15262e+01    5.10263e-06

           Step           Time
       10820000    21640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52436e+03    2.61917e+04    1.77341e+04    1.64992e+03   -4.38345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16670e+03    1.50469e+05    7.98057e+05   -4.44690e+04   -5.77213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19636e+04   -4.77722e+06    9.38919e+05   -3.83830e+06   -3.79480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13748e+02   -2.01983e+02    2.62621e+01    5.20150e-06

           Step           Time
       10825000    21650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47518e+03    2.60735e+04    1.75419e+04    1.63108e+03   -4.39406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12964e+03    1.50440e+05    7.96819e+05   -4.44893e+04   -5.77436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21577e+04   -4.78097e+06    9.36524e+05   -3.84445e+06   -3.79475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.02167e+02    1.24013e+01    5.10902e-06

           Step           Time
       10830000    21660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24617e+03    2.62051e+04    1.77791e+04    1.57772e+03   -4.34739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17535e+03    1.50410e+05    7.96521e+05   -4.43975e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22084e+04   -4.77694e+06    9.38797e+05   -3.83814e+06   -3.79474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.01334e+02    1.64311e+01    5.32911e-06

           Step           Time
       10835000    21670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62645e+03    2.56474e+04    1.77245e+04    1.60348e+03   -4.30388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14993e+03    1.49362e+05    7.96889e+05   -4.43851e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22412e+04   -4.77817e+06    9.35081e+05   -3.84309e+06   -3.79472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.01222e+02   -3.79058e+01    5.04454e-06

           Step           Time
       10840000    21680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58005e+03    2.62950e+04    1.75331e+04    1.60838e+03   -4.42473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95224e+03    1.49951e+05    7.96584e+05   -4.44191e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20230e+04   -4.77969e+06    9.34693e+05   -3.84500e+06   -3.79463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.01530e+02   -4.15732e+01    5.24582e-06

           Step           Time
       10845000    21690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55162e+03    2.59210e+04    1.77885e+04    1.69034e+03   -4.43637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97528e+03    1.50104e+05    7.97358e+05   -4.43554e+04   -5.76708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22764e+04   -4.77321e+06    9.34142e+05   -3.83907e+06   -3.79461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12152e+02   -2.00954e+02   -3.66869e+00    5.04611e-06

           Step           Time
       10850000    21700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15501e+03    2.63567e+04    1.75964e+04    1.52338e+03   -4.39756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12996e+03    1.50574e+05    7.94327e+05   -4.44342e+04   -5.76645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18240e+04   -4.77579e+06    9.35154e+05   -3.84064e+06   -3.79457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.01668e+02   -1.40436e+01    5.21663e-06

           Step           Time
       10855000    21710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56492e+03    2.62229e+04    1.77645e+04    1.60238e+03   -4.48575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14376e+03    1.50273e+05    7.94321e+05   -4.44016e+04   -5.76707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23165e+04   -4.77575e+06    9.41486e+05   -3.83426e+06   -3.79462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14606e+02   -2.01372e+02   -2.45293e+01    5.15671e-06

           Step           Time
       10860000    21720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54675e+03    2.67755e+04    1.76478e+04    1.63305e+03   -4.46469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94055e+03    1.50215e+05    7.95375e+05   -4.43683e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24868e+04   -4.77370e+06    9.37094e+05   -3.83661e+06   -3.79449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.01070e+02   -2.51941e+01    5.24335e-06

           Step           Time
       10865000    21730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68295e+03    2.57852e+04    1.77263e+04    1.61266e+03   -4.37900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12212e+03    1.50761e+05    8.01636e+05   -4.44407e+04   -5.77774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21493e+04   -4.77908e+06    9.38399e+05   -3.84068e+06   -3.79454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01726e+02    8.46691e+01    5.11430e-06

           Step           Time
       10870000    21740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35456e+03    2.60024e+04    1.76764e+04    1.67761e+03   -4.48733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03661e+03    1.50952e+05    7.93953e+05   -4.44059e+04   -5.76993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19776e+04   -4.77919e+06    9.36138e+05   -3.84305e+06   -3.79453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.01411e+02   -3.12300e+01    5.20197e-06

           Step           Time
       10875000    21750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71291e+03    2.59027e+04    1.80016e+04    1.57731e+03   -4.50260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11953e+03    1.50392e+05    7.95639e+05   -4.44378e+04   -5.77009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21026e+04   -4.77758e+06    9.38751e+05   -3.83883e+06   -3.79447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.01700e+02    8.78510e+00    5.17209e-06

           Step           Time
       10880000    21760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71661e+03    2.64600e+04    1.74889e+04    1.59308e+03   -4.44110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15412e+03    1.50656e+05    8.00778e+05   -4.44820e+04   -5.77907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.78110e+06    9.37255e+05   -3.84384e+06   -3.79439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.02101e+02    7.40088e+01    5.10509e-06

           Step           Time
       10885000    21770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46636e+03    2.66258e+04    1.75451e+04    1.55214e+03   -4.47714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00622e+03    1.50763e+05    7.95615e+05   -4.44160e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20953e+04   -4.77712e+06    9.35668e+05   -3.84145e+06   -3.79436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.01502e+02   -4.37141e+01    5.05864e-06

           Step           Time
       10890000    21780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69153e+03    2.67383e+04    1.78657e+04    1.70052e+03   -4.27772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08092e+03    1.49595e+05    7.97395e+05   -4.43803e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22428e+04   -4.77410e+06    9.38842e+05   -3.83526e+06   -3.79439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.01179e+02    3.16653e+00    5.17485e-06

           Step           Time
       10895000    21790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45404e+03    2.59836e+04    1.76494e+04    1.56479e+03   -4.33491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13759e+03    1.50621e+05    7.93158e+05   -4.43840e+04   -5.76543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20840e+04   -4.77550e+06    9.37201e+05   -3.83830e+06   -3.79442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.01212e+02   -3.06900e-01    5.22060e-06

           Step           Time
       10900000    21800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57022e+03    2.60521e+04    1.75435e+04    1.63597e+03   -4.40745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27549e+03    1.50634e+05    7.97367e+05   -4.43916e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22798e+04   -4.77559e+06    9.33512e+05   -3.84208e+06   -3.79429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11941e+02   -2.01281e+02    1.31940e+01    5.19510e-06

           Step           Time
       10905000    21810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51135e+03    2.60005e+04    1.77964e+04    1.72640e+03   -4.40037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19996e+03    1.50754e+05    7.94904e+05   -4.43916e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23500e+04   -4.77911e+06    9.35652e+05   -3.84346e+06   -3.79424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.01282e+02   -5.07253e+01    5.08324e-06

Writing checkpoint, step 10905100 at Sun Mar 24 17:21:56 2024


           Step           Time
       10910000    21820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34708e+03    2.62641e+04    1.75977e+04    1.63921e+03   -4.45548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08699e+03    1.50445e+05    7.96131e+05   -4.44614e+04   -5.77070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21678e+04   -4.77794e+06    9.35833e+05   -3.84210e+06   -3.79426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.01914e+02    1.67567e+01    5.07135e-06

           Step           Time
       10915000    21830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45281e+03    2.60026e+04    1.79225e+04    1.62743e+03   -4.42784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25610e+03    1.51103e+05    7.94748e+05   -4.43366e+04   -5.76544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23967e+04   -4.77270e+06    9.37367e+05   -3.83533e+06   -3.79421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.00783e+02   -1.56940e+01    5.20385e-06

           Step           Time
       10920000    21840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36927e+03    2.58819e+04    1.75160e+04    1.69341e+03   -4.32242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14665e+03    1.51160e+05    7.95228e+05   -4.44177e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20714e+04   -4.77948e+06    9.36467e+05   -3.84301e+06   -3.79422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.01517e+02   -3.30571e+01    5.27767e-06

           Step           Time
       10925000    21850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47499e+03    2.60735e+04    1.77473e+04    1.61080e+03   -4.50777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07491e+03    1.50757e+05    7.95302e+05   -4.43917e+04   -5.76973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21517e+04   -4.77744e+06    9.34877e+05   -3.84256e+06   -3.79416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12397e+02   -2.01282e+02   -3.11884e+01    5.21903e-06

           Step           Time
       10930000    21860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55115e+03    2.64914e+04    1.77248e+04    1.62649e+03   -4.53284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20549e+03    1.50368e+05    7.97118e+05   -4.44634e+04   -5.77149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21386e+04   -4.77726e+06    9.37072e+05   -3.84019e+06   -3.79412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.01932e+02    2.93736e+01    5.14589e-06

           Step           Time
       10935000    21870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32622e+03    2.63999e+04    1.76645e+04    1.67582e+03   -4.55125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07029e+03    1.50535e+05    7.95949e+05   -4.43563e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19837e+04   -4.77592e+06    9.35580e+05   -3.84034e+06   -3.79410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.00961e+02   -1.83371e+00    5.09817e-06

           Step           Time
       10940000    21880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30929e+03    2.67454e+04    1.78895e+04    1.62647e+03   -4.33723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18491e+03    1.49984e+05    7.97568e+05   -4.43607e+04   -5.76425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23190e+04   -4.76932e+06    9.38284e+05   -3.83104e+06   -3.79410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.01001e+02    6.99250e+01    5.28753e-06

           Step           Time
       10945000    21890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52398e+03    2.59544e+04    1.76792e+04    1.59500e+03   -4.43170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13375e+03    1.50395e+05    7.96991e+05   -4.44096e+04   -5.77427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19929e+04   -4.78085e+06    9.36896e+05   -3.84395e+06   -3.79409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.01444e+02   -1.12485e+01    5.24480e-06

           Step           Time
       10950000    21900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18195e+03    2.62628e+04    1.78163e+04    1.60829e+03   -4.56191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20575e+03    1.50690e+05    7.98247e+05   -4.44070e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20595e+04   -4.77728e+06    9.34832e+05   -3.84244e+06   -3.79403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.01421e+02    1.69015e+01    5.26450e-06

           Step           Time
       10955000    21910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54579e+03    2.61609e+04    1.78228e+04    1.51219e+03   -4.43990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09536e+03    1.50497e+05    7.98450e+05   -4.44030e+04   -5.77345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19361e+04   -4.77827e+06    9.34802e+05   -3.84347e+06   -3.79403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.01384e+02    1.58346e+01    5.08429e-06

           Step           Time
       10960000    21920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20737e+03    2.60974e+04    1.76782e+04    1.56258e+03   -4.35771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05459e+03    1.50642e+05    7.93368e+05   -4.44089e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25604e+04   -4.77616e+06    9.34486e+05   -3.84167e+06   -3.79399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.01438e+02   -2.27664e+01    5.14310e-06

           Step           Time
       10965000    21930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41190e+03    2.57138e+04    1.78836e+04    1.56642e+03   -4.42420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32013e+03    1.50873e+05    8.00008e+05   -4.44370e+04   -5.77478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20774e+04   -4.77779e+06    9.36699e+05   -3.84109e+06   -3.79400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.01693e+02    7.09600e+01    5.22285e-06

           Step           Time
       10970000    21940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43655e+03    2.59772e+04    1.76112e+04    1.58452e+03   -4.39128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09379e+03    1.50813e+05    7.96982e+05   -4.44017e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20299e+04   -4.77728e+06    9.37484e+05   -3.83979e+06   -3.79395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01373e+02   -6.43396e+00    5.13981e-06

           Step           Time
       10975000    21950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42019e+03    2.60119e+04    1.77032e+04    1.56351e+03   -4.42437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04199e+03    1.50508e+05    7.95603e+05   -4.43574e+04   -5.76886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19015e+04   -4.77689e+06    9.34914e+05   -3.84197e+06   -3.79391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.00971e+02   -2.72616e+01    5.21286e-06

           Step           Time
       10980000    21960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34361e+03    2.61281e+04    1.77027e+04    1.49600e+03   -4.36601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19491e+03    1.50418e+05    7.96259e+05   -4.44715e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18043e+04   -4.77764e+06    9.35730e+05   -3.84191e+06   -3.79389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.02006e+02    7.71117e+00    5.20023e-06

           Step           Time
       10985000    21970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57926e+03    2.62178e+04    1.76786e+04    1.53694e+03   -4.50637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25888e+03    1.50563e+05    7.98127e+05   -4.44436e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22289e+04   -4.77617e+06    9.36768e+05   -3.83940e+06   -3.79381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.01753e+02    2.78383e+01    5.19572e-06

           Step           Time
       10990000    21980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54324e+03    2.60932e+04    1.76307e+04    1.67639e+03   -4.43382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09067e+03    1.50169e+05    7.95584e+05   -4.43467e+04   -5.76596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23548e+04   -4.77360e+06    9.37278e+05   -3.83632e+06   -3.79384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.00874e+02   -9.32002e+00    5.30190e-06

           Step           Time
       10995000    21990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46222e+03    2.60661e+04    1.77289e+04    1.50533e+03   -4.52083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97063e+03    1.51180e+05    7.93480e+05   -4.44532e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21669e+04   -4.77618e+06    9.40306e+05   -3.83587e+06   -3.79389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14211e+02   -2.01839e+02   -2.80726e+01    5.16658e-06

           Step           Time
       11000000    22000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32386e+03    2.61467e+04    1.76198e+04    1.60529e+03   -4.50026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11288e+03    1.50543e+05    7.94578e+05   -4.43826e+04   -5.76488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21867e+04   -4.77365e+06    9.36296e+05   -3.83736e+06   -3.79379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.01199e+02   -7.93269e+00    5.29315e-06

           Step           Time
       11005000    22010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39535e+03    2.57543e+04    1.75465e+04    1.60616e+03   -4.42169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25067e+03    1.51191e+05    7.95650e+05   -4.43759e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20063e+04   -4.77801e+06    9.35992e+05   -3.84202e+06   -3.79378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.01139e+02   -3.58758e+01    5.24157e-06

           Step           Time
       11010000    22020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64736e+03    2.59316e+04    1.76158e+04    1.61202e+03   -4.41351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12788e+03    1.50360e+05    7.96638e+05   -4.43538e+04   -5.76939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21754e+04   -4.77605e+06    9.36118e+05   -3.83993e+06   -3.79375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.00939e+02    1.32026e+01    5.31708e-06

           Step           Time
       11015000    22030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28746e+03    2.63905e+04    1.77061e+04    1.52918e+03   -4.34191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08467e+03    1.50702e+05    7.98373e+05   -4.43618e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25148e+04   -4.77504e+06    9.36162e+05   -3.83888e+06   -3.79369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01011e+02   -2.09088e+00    5.14502e-06

           Step           Time
       11020000    22040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51265e+03    2.60450e+04    1.77235e+04    1.60773e+03   -4.34935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17743e+03    1.51105e+05    7.98053e+05   -4.43943e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22315e+04   -4.77619e+06    9.37241e+05   -3.83895e+06   -3.79367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.01306e+02    2.06496e+01    5.33578e-06

           Step           Time
       11025000    22050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61421e+03    2.58952e+04    1.75264e+04    1.64313e+03   -4.40049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97389e+03    1.50457e+05    7.94745e+05   -4.43737e+04   -5.76640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22534e+04   -4.77507e+06    9.37495e+05   -3.83757e+06   -3.79370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.01119e+02   -4.12362e+01    5.24639e-06

           Step           Time
       11030000    22060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38612e+03    2.63074e+04    1.78288e+04    1.57007e+03   -4.38878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12662e+03    1.50692e+05    7.99503e+05   -4.44447e+04   -5.77598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20861e+04   -4.77931e+06    9.37721e+05   -3.84159e+06   -3.79360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.01762e+02    7.04145e+01    5.35636e-06

           Step           Time
       11035000    22070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46764e+03    2.62809e+04    1.76935e+04    1.62579e+03   -4.45152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26151e+03    1.51070e+05    7.97693e+05   -4.44209e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21763e+04   -4.77471e+06    9.35315e+05   -3.83939e+06   -3.79351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.01547e+02    4.46868e+01    5.11275e-06

           Step           Time
       11040000    22080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36360e+03    2.62199e+04    1.76333e+04    1.61634e+03   -4.46191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15287e+03    1.50375e+05    7.96402e+05   -4.43955e+04   -5.77040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22972e+04   -4.77720e+06    9.38065e+05   -3.83913e+06   -3.79359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.01317e+02   -3.07397e+01    5.23669e-06

           Step           Time
       11045000    22090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48817e+03    2.58771e+04    1.76615e+04    1.60038e+03   -4.43053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14776e+03    1.50707e+05    7.98780e+05   -4.44635e+04   -5.77508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23382e+04   -4.77938e+06    9.39043e+05   -3.84033e+06   -3.79350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.01933e+02    3.86826e+01    5.16374e-06

           Step           Time
       11050000    22100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57039e+03    2.61843e+04    1.75627e+04    1.51101e+03   -4.38632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16415e+03    1.50596e+05    7.97558e+05   -4.43976e+04   -5.77028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24563e+04   -4.77546e+06    9.35455e+05   -3.84001e+06   -3.79348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.01336e+02    5.14526e-02    5.23646e-06

           Step           Time
       11055000    22110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95011e+03    2.61096e+04    1.77647e+04    1.54140e+03   -4.45208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21851e+03    1.50754e+05    7.96329e+05   -4.44495e+04   -5.76962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20698e+04   -4.77678e+06    9.36002e+05   -3.84078e+06   -3.79348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.01806e+02    3.81182e+01    5.25087e-06

           Step           Time
       11060000    22120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62674e+03    2.60444e+04    1.74710e+04    1.56984e+03   -4.21876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18320e+03    1.50984e+05    7.91737e+05   -4.44101e+04   -5.76494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24354e+04   -4.77552e+06    9.37722e+05   -3.83780e+06   -3.79337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.01448e+02   -6.01256e+01    5.20845e-06

           Step           Time
       11065000    22130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69678e+03    2.58604e+04    1.77218e+04    1.68379e+03   -4.39459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05850e+03    1.50927e+05    7.95514e+05   -4.43484e+04   -5.76424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24322e+04   -4.77108e+06    9.38109e+05   -3.83297e+06   -3.79338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.00890e+02   -1.68788e+01    5.12722e-06

           Step           Time
       11070000    22140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39211e+03    2.62172e+04    1.74670e+04    1.56836e+03   -4.28105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25702e+03    1.50419e+05    7.95717e+05   -4.43990e+04   -5.76577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21734e+04   -4.77324e+06    9.37466e+05   -3.83578e+06   -3.79338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.01348e+02    7.70143e+00    5.19334e-06

           Step           Time
       11075000    22150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40536e+03    2.63679e+04    1.76191e+04    1.57318e+03   -4.34133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01773e+03    1.50548e+05    7.94027e+05   -4.43626e+04   -5.76775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23804e+04   -4.77651e+06    9.37823e+05   -3.83869e+06   -3.79329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.01019e+02   -2.09619e+01    5.10114e-06

           Step           Time
       11080000    22160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46087e+03    2.65179e+04    1.75270e+04    1.60775e+03   -4.28047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01945e+03    1.49868e+05    7.97465e+05   -4.43761e+04   -5.76988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24311e+04   -4.77564e+06    9.34855e+05   -3.84079e+06   -3.79324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12390e+02   -2.01140e+02   -3.67410e+00    5.31183e-06

           Step           Time
       11085000    22170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62839e+03    2.65116e+04    1.75462e+04    1.74574e+03   -4.27143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23992e+03    1.50182e+05    7.95365e+05   -4.44055e+04   -5.76345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25777e+04   -4.77033e+06    9.36024e+05   -3.83431e+06   -3.79322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.01407e+02   -2.92847e+00    5.08529e-06

           Step           Time
       11090000    22180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63980e+03    2.63962e+04    1.75573e+04    1.58581e+03   -4.45084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94646e+03    1.50260e+05    7.98279e+05   -4.44177e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23407e+04   -4.77906e+06    9.36683e+05   -3.84238e+06   -3.79324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.01518e+02   -3.09296e-01    5.26892e-06

Writing checkpoint, step 11091900 at Sun Mar 24 17:36:56 2024


           Step           Time
       11095000    22190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33362e+03    2.59424e+04    1.74729e+04    1.61961e+03   -4.24392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28497e+03    1.49868e+05    7.98407e+05   -4.44264e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21220e+04   -4.77815e+06    9.36093e+05   -3.84206e+06   -3.79317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.01597e+02    3.42051e+01    5.11781e-06

           Step           Time
       11100000    22200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19432e+03    2.59921e+04    1.76130e+04    1.57799e+03   -4.33674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16917e+03    1.50468e+05    7.93393e+05   -4.43587e+04   -5.76580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19627e+04   -4.77613e+06    9.37333e+05   -3.83880e+06   -3.79321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.00983e+02   -5.62378e+01    5.15588e-06

           Step           Time
       11105000    22210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51962e+03    2.60001e+04    1.75757e+04    1.58742e+03   -4.39634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94207e+03    1.49948e+05    8.01016e+05   -4.44002e+04   -5.77700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19281e+04   -4.78027e+06    9.32618e+05   -3.84766e+06   -3.79316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11642e+02   -2.01359e+02    1.24912e+01    5.23666e-06

           Step           Time
       11110000    22220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57335e+03    2.59721e+04    1.77523e+04    1.62435e+03   -4.48780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10529e+03    1.50643e+05    7.94495e+05   -4.44435e+04   -5.76575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20241e+04   -4.77449e+06    9.34476e+05   -3.84001e+06   -3.79317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.01751e+02   -2.47593e+01    5.03477e-06

           Step           Time
       11115000    22230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40073e+03    2.64084e+04    1.77560e+04    1.58820e+03   -4.24606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15893e+03    1.49722e+05    7.99204e+05   -4.44381e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23933e+04   -4.77400e+06    9.36870e+05   -3.83713e+06   -3.79318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.01703e+02    8.58870e+01    5.27455e-06

           Step           Time
       11120000    22240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55907e+03    2.60091e+04    1.77951e+04    1.58809e+03   -4.38784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00453e+03    1.50123e+05    7.96694e+05   -4.43802e+04   -5.76738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20320e+04   -4.77435e+06    9.34183e+05   -3.84016e+06   -3.79317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12165e+02   -2.01178e+02   -3.59567e+01    5.20561e-06

           Step           Time
       11125000    22250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54167e+03    2.63778e+04    1.76644e+04    1.65084e+03   -4.34759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04337e+03    1.50559e+05    7.95103e+05   -4.43393e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18591e+04   -4.77414e+06    9.34436e+05   -3.83970e+06   -3.79313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.00807e+02   -6.52661e+01    5.19136e-06

           Step           Time
       11130000    22260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31754e+03    2.66273e+04    1.75702e+04    1.56250e+03   -4.30906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16614e+03    1.50178e+05    7.99251e+05   -4.44154e+04   -5.77317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20598e+04   -4.77716e+06    9.37594e+05   -3.83957e+06   -3.79312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01497e+02    4.85268e+01    5.19983e-06

           Step           Time
       11135000    22270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63646e+03    2.63156e+04    1.78308e+04    1.69199e+03   -4.43908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06446e+03    1.49578e+05    7.97161e+05   -4.43747e+04   -5.76765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21273e+04   -4.77406e+06    9.40740e+05   -3.83332e+06   -3.79314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14356e+02   -2.01128e+02    1.72285e+01    4.95198e-06

           Step           Time
       11140000    22280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46308e+03    2.59697e+04    1.77378e+04    1.66387e+03   -4.35596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34174e+03    1.50381e+05    7.97167e+05   -4.43411e+04   -5.77039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24396e+04   -4.77592e+06    9.38880e+05   -3.83704e+06   -3.79309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.00824e+02    1.90040e+01    5.23401e-06

           Step           Time
       11145000    22290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33879e+03    2.60653e+04    1.74553e+04    1.55015e+03   -4.41229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07407e+03    1.50292e+05    7.93245e+05   -4.43976e+04   -5.76460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22434e+04   -4.77514e+06    9.35867e+05   -3.83927e+06   -3.79306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.01335e+02   -3.82840e+01    5.15418e-06

           Step           Time
       11150000    22300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64381e+03    2.68359e+04    1.76450e+04    1.58554e+03   -4.44135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02020e+03    1.50638e+05    7.95087e+05   -4.43136e+04   -5.76100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21561e+04   -4.76814e+06    9.42422e+05   -3.82572e+06   -3.79304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14918e+02   -2.00576e+02    1.95917e+01    5.17030e-06

           Step           Time
       11155000    22310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73536e+03    2.63105e+04    1.77674e+04    1.61523e+03   -4.33851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97886e+03    1.49776e+05    7.96788e+05   -4.43847e+04   -5.76602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21456e+04   -4.77263e+06    9.36435e+05   -3.83619e+06   -3.79295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01218e+02    6.61374e+00    5.30596e-06

           Step           Time
       11160000    22320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04036e+03    2.61587e+04    1.78744e+04    1.58964e+03   -4.36715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16477e+03    1.49877e+05    7.91257e+05   -4.43796e+04   -5.76094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22170e+04   -4.77351e+06    9.34304e+05   -3.83921e+06   -3.79297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.01172e+02   -5.87318e+01    5.15665e-06

           Step           Time
       11165000    22330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30251e+03    2.62377e+04    1.76739e+04    1.71135e+03   -4.33881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22217e+03    1.50616e+05    7.94606e+05   -4.43319e+04   -5.76127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23061e+04   -4.76927e+06    9.35609e+05   -3.83366e+06   -3.79291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.00741e+02   -1.12283e+01    5.16776e-06

           Step           Time
       11170000    22340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45615e+03    2.59480e+04    1.76113e+04    1.60172e+03   -4.30213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26224e+03    1.50334e+05    7.99909e+05   -4.43541e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25279e+04   -4.77437e+06    9.33893e+05   -3.84048e+06   -3.79282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.00942e+02    4.04805e+01    5.16278e-06

           Step           Time
       11175000    22350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49115e+03    2.66929e+04    1.78406e+04    1.63364e+03   -4.39531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15946e+03    1.50505e+05    7.98738e+05   -4.43704e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23658e+04   -4.76999e+06    9.39864e+05   -3.83013e+06   -3.79277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14064e+02   -2.01089e+02    6.71214e+01    5.05588e-06

           Step           Time
       11180000    22360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68003e+03    2.60733e+04    1.77904e+04    1.48509e+03   -4.36071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10831e+03    1.50192e+05    7.98502e+05   -4.43198e+04   -5.77387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22368e+04   -4.77848e+06    9.35215e+05   -3.84327e+06   -3.79274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.00631e+02    3.98087e-01    5.22833e-06

           Step           Time
       11185000    22370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43524e+03    2.61803e+04    1.76948e+04    1.53593e+03   -4.42271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07639e+03    1.50277e+05    7.99528e+05   -4.43996e+04   -5.77337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24925e+04   -4.77697e+06    9.34126e+05   -3.84284e+06   -3.79279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.01354e+02    2.53075e+01    5.26321e-06

           Step           Time
       11190000    22380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76395e+03    2.59975e+04    1.75192e+04    1.54536e+03   -4.37632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06487e+03    1.50274e+05    7.97652e+05   -4.43623e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23818e+04   -4.77472e+06    9.35484e+05   -3.83924e+06   -3.79278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.01016e+02    6.99236e+00    5.23537e-06

           Step           Time
       11195000    22390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46866e+03    2.59521e+04    1.74955e+04    1.65305e+03   -4.32102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23466e+03    1.49889e+05    7.96290e+05   -4.43530e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20571e+04   -4.77761e+06    9.37341e+05   -3.84027e+06   -3.79283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.00932e+02   -3.25047e+00    5.18882e-06

           Step           Time
       11200000    22400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39379e+03    2.62382e+04    1.77324e+04    1.73589e+03   -4.32856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38069e+03    1.50445e+05    7.95226e+05   -4.43979e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19891e+04   -4.77553e+06    9.40966e+05   -3.83456e+06   -3.79276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14432e+02   -2.01338e+02   -1.13282e+01    5.19686e-06

           Step           Time
       11205000    22410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41152e+03    2.59312e+04    1.76347e+04    1.65213e+03   -4.30068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20013e+03    1.50474e+05    7.97104e+05   -4.43896e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21702e+04   -4.77515e+06    9.33554e+05   -3.84159e+06   -3.79273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.01263e+02    3.22204e+01    5.36471e-06

           Step           Time
       11210000    22420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44661e+03    2.61107e+04    1.75347e+04    1.55814e+03   -4.42819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11941e+03    1.50529e+05    7.95733e+05   -4.44066e+04   -5.76956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20947e+04   -4.77727e+06    9.37177e+05   -3.84009e+06   -3.79269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.01417e+02   -5.30214e+00    5.21287e-06

           Step           Time
       11215000    22430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37315e+03    2.64439e+04    1.75661e+04    1.56585e+03   -4.25978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15196e+03    1.50749e+05    7.92782e+05   -4.43037e+04   -5.76200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25505e+04   -4.77138e+06    9.36106e+05   -3.83527e+06   -3.79268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.00486e+02   -5.45908e+01    5.24649e-06

           Step           Time
       11220000    22440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60594e+03    2.59466e+04    1.74728e+04    1.58540e+03   -4.21711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09367e+03    1.50132e+05    7.96438e+05   -4.44838e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19939e+04   -4.77641e+06    9.35402e+05   -3.84101e+06   -3.79265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.02117e+02    1.43488e+01    5.04714e-06

           Step           Time
       11225000    22450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45707e+03    2.63046e+04    1.76354e+04    1.65836e+03   -4.43460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10876e+03    1.50214e+05    7.98017e+05   -4.44271e+04   -5.76703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22957e+04   -4.77220e+06    9.35276e+05   -3.83692e+06   -3.79260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.01603e+02    5.81697e+01    5.23575e-06

           Step           Time
       11230000    22460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49287e+03    2.63053e+04    1.77247e+04    1.57730e+03   -4.32700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12255e+03    1.50101e+05    7.96921e+05   -4.43908e+04   -5.77070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25611e+04   -4.77661e+06    9.37459e+05   -3.83915e+06   -3.79259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.01274e+02   -9.02470e+00    5.30690e-06

           Step           Time
       11235000    22470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35953e+03    2.56307e+04    1.78564e+04    1.51253e+03   -4.39258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18065e+03    1.50447e+05    7.99181e+05   -4.43921e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21956e+04   -4.77762e+06    9.33636e+05   -3.84398e+06   -3.79258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11983e+02   -2.01286e+02    4.26154e+01    5.16444e-06

           Step           Time
       11240000    22480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65612e+03    2.65405e+04    1.76016e+04    1.63832e+03   -4.35866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11478e+03    1.50194e+05    7.97460e+05   -4.43354e+04   -5.76718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24467e+04   -4.77222e+06    9.41649e+05   -3.83057e+06   -3.79264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14660e+02   -2.00773e+02    2.07832e+01    5.28382e-06

           Step           Time
       11245000    22490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48299e+03    2.64024e+04    1.76653e+04    1.58163e+03   -4.44755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30786e+03    1.50084e+05    7.99082e+05   -4.43714e+04   -5.77483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22138e+04   -4.77883e+06    9.33302e+05   -3.84553e+06   -3.79247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11871e+02   -2.01098e+02    3.55244e+01    5.14684e-06

           Step           Time
       11250000    22500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39478e+03    2.62199e+04    1.77153e+04    1.59120e+03   -4.40051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04418e+03    1.50134e+05    7.94025e+05   -4.43806e+04   -5.76857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19815e+04   -4.77824e+06    9.33925e+05   -3.84432e+06   -3.79249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12079e+02   -2.01182e+02   -6.03423e+01    5.22449e-06

           Step           Time
       11255000    22510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44563e+03    2.58464e+04    1.76444e+04    1.47662e+03   -4.26619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13963e+03    1.50256e+05    8.00282e+05   -4.44329e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20254e+04   -4.77725e+06    9.34989e+05   -3.84226e+06   -3.79245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01655e+02    8.25771e+01    5.20184e-06

           Step           Time
       11260000    22520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32937e+03    2.61658e+04    1.76966e+04    1.47694e+03   -4.26432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18733e+03    1.50059e+05    7.97330e+05   -4.43708e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23051e+04   -4.77563e+06    9.38004e+05   -3.83762e+06   -3.79252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.01092e+02    5.52171e+00    5.08545e-06

           Step           Time
       11265000    22530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58862e+03    2.63522e+04    1.78009e+04    1.61076e+03   -4.47269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17217e+03    1.50281e+05    7.93592e+05   -4.43615e+04   -5.76743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25597e+04   -4.77630e+06    9.39381e+05   -3.83692e+06   -3.79250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.01008e+02   -5.19956e+01    5.20219e-06

           Step           Time
       11270000    22540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36019e+03    2.67010e+04    1.73761e+04    1.68821e+03   -4.35546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06871e+03    1.49455e+05    7.95693e+05   -4.43671e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22576e+04   -4.77270e+06    9.36271e+05   -3.83642e+06   -3.79238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.01060e+02   -1.58867e+01    5.12954e-06

Writing checkpoint, step 11272000 at Sun Mar 24 17:51:57 2024


           Step           Time
       11275000    22550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30475e+03    2.62240e+04    1.78227e+04    1.60971e+03   -4.41859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14708e+03    1.49643e+05    7.97035e+05   -4.43992e+04   -5.77165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24824e+04   -4.77819e+06    9.37494e+05   -3.84070e+06   -3.79244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.01350e+02   -3.14369e+00    5.02867e-06

           Step           Time
       11280000    22560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38325e+03    2.59167e+04    1.76538e+04    1.64872e+03   -4.40432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18061e+03    1.50454e+05    8.01280e+05   -4.44107e+04   -5.77673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23429e+04   -4.77868e+06    9.37497e+05   -3.84119e+06   -3.79240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.01455e+02    8.25606e+01    5.16984e-06

           Step           Time
       11285000    22570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44907e+03    2.58294e+04    1.77420e+04    1.61884e+03   -4.37012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13272e+03    1.50083e+05    7.97578e+05   -4.43678e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20445e+04   -4.77581e+06    9.34162e+05   -3.84164e+06   -3.79238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.01066e+02   -5.40431e+00    5.17210e-06

           Step           Time
       11290000    22580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26665e+03    2.62507e+04    1.76158e+04    1.60559e+03   -4.42495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18535e+03    1.49975e+05    7.94642e+05   -4.44182e+04   -5.76973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18661e+04   -4.77916e+06    9.36859e+05   -3.84231e+06   -3.79242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.01522e+02   -1.73576e+01    5.18355e-06

           Step           Time
       11295000    22590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57400e+03    2.61984e+04    1.77015e+04    1.61666e+03   -4.33034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15542e+03    1.50442e+05    7.99600e+05   -4.43850e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18505e+04   -4.77578e+06    9.35406e+05   -3.84037e+06   -3.79227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.01221e+02    3.48867e+01    5.18696e-06

           Step           Time
       11300000    22600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60957e+03    2.59741e+04    1.78618e+04    1.67850e+03   -4.38496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17152e+03    1.49764e+05    7.97546e+05   -4.43879e+04   -5.76838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21952e+04   -4.77435e+06    9.36040e+05   -3.83831e+06   -3.79227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.01248e+02    7.16016e+00    5.10226e-06

           Step           Time
       11305000    22610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63283e+03    2.59660e+04    1.77205e+04    1.63049e+03   -4.42817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10730e+03    1.50094e+05    7.97160e+05   -4.44802e+04   -5.77563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19779e+04   -4.78225e+06    9.38715e+05   -3.84354e+06   -3.79228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.02085e+02    2.55376e+01    5.20246e-06

           Step           Time
       11310000    22620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44706e+03    2.61441e+04    1.75853e+04    1.62042e+03   -4.32946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12860e+03    1.49907e+05    7.98112e+05   -4.44629e+04   -5.77433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23331e+04   -4.77985e+06    9.35391e+05   -3.84445e+06   -3.79217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.01927e+02    1.90697e+01    5.07390e-06

           Step           Time
       11315000    22630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51475e+03    2.62133e+04    1.77969e+04    1.67000e+03   -4.37741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14188e+03    1.49723e+05    7.98340e+05   -4.44610e+04   -5.77254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21185e+04   -4.77786e+06    9.36134e+05   -3.84172e+06   -3.79219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.01910e+02    1.51952e+01    5.13002e-06

           Step           Time
       11320000    22640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18879e+03    2.61192e+04    1.79164e+04    1.63935e+03   -4.36951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28090e+03    1.50114e+05    7.91374e+05   -4.44288e+04   -5.76294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22823e+04   -4.77482e+06    9.39010e+05   -3.83581e+06   -3.79216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.01618e+02   -1.23190e+01    5.24400e-06

           Step           Time
       11325000    22650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30997e+03    2.65765e+04    1.77922e+04    1.60055e+03   -4.44330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18846e+03    1.50126e+05    7.96796e+05   -4.44105e+04   -5.76568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22032e+04   -4.77194e+06    9.37530e+05   -3.83441e+06   -3.79212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.01452e+02    6.58826e+01    5.19381e-06

           Step           Time
       11330000    22660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48926e+03    2.59512e+04    1.76550e+04    1.55316e+03   -4.38116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15020e+03    1.50243e+05    7.98577e+05   -4.44185e+04   -5.77074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18334e+04   -4.77609e+06    9.34524e+05   -3.84156e+06   -3.79213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.01525e+02    5.70706e+01    5.21956e-06

           Step           Time
       11335000    22670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56416e+03    2.59880e+04    1.77353e+04    1.61275e+03   -4.27369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10019e+03    1.50341e+05    7.94096e+05   -4.43819e+04   -5.76787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22612e+04   -4.77683e+06    9.37419e+05   -3.83941e+06   -3.79209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.01193e+02   -5.36701e+01    5.21172e-06

           Step           Time
       11340000    22680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37097e+03    2.61283e+04    1.74718e+04    1.55471e+03   -4.31058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06871e+03    1.50495e+05    7.96315e+05   -4.44392e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21313e+04   -4.77676e+06    9.35575e+05   -3.84119e+06   -3.79202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.01713e+02   -7.56639e+00    5.18996e-06

           Step           Time
       11345000    22690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33621e+03    2.58705e+04    1.75632e+04    1.75186e+03   -4.54630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12925e+03    1.50817e+05    7.95166e+05   -4.43964e+04   -5.76536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23886e+04   -4.77328e+06    9.37807e+05   -3.83547e+06   -3.79206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.01325e+02   -1.23777e+01    5.15634e-06

           Step           Time
       11350000    22700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33818e+03    2.59754e+04    1.78291e+04    1.58622e+03   -4.34696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26720e+03    1.50341e+05    7.95694e+05   -4.44189e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21283e+04   -4.77719e+06    9.38804e+05   -3.83838e+06   -3.79206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.01528e+02   -2.52345e+00    5.14275e-06

           Step           Time
       11355000    22710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42165e+03    2.65034e+04    1.76320e+04    1.60526e+03   -4.25626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13975e+03    1.50749e+05    7.98276e+05   -4.43587e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24678e+04   -4.77567e+06    9.38515e+05   -3.83715e+06   -3.79195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.00983e+02    1.22210e+01    5.19116e-06

           Step           Time
       11360000    22720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51055e+03    2.57643e+04    1.76528e+04    1.54331e+03   -4.17494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18862e+03    1.50110e+05    8.00733e+05   -4.44180e+04   -5.77523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24644e+04   -4.77785e+06    9.35689e+05   -3.84217e+06   -3.79193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.01521e+02    4.15262e+01    5.14043e-06

           Step           Time
       11365000    22730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30683e+03    2.61931e+04    1.75541e+04    1.54939e+03   -4.39617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18418e+03    1.50647e+05    7.96795e+05   -4.43473e+04   -5.77067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23591e+04   -4.77682e+06    9.35528e+05   -3.84130e+06   -3.79196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.00880e+02   -8.47054e+00    5.13454e-06

           Step           Time
       11370000    22740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62296e+03    2.61785e+04    1.78490e+04    1.65191e+03   -4.26583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07410e+03    1.50472e+05    7.94028e+05   -4.44328e+04   -5.76524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21908e+04   -4.77387e+06    9.34838e+05   -3.83903e+06   -3.79185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.01654e+02   -2.42811e+01    5.23713e-06

           Step           Time
       11375000    22750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34007e+03    2.62867e+04    1.77575e+04    1.60585e+03   -4.38436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28581e+03    1.51507e+05    7.97750e+05   -4.43811e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23216e+04   -4.77513e+06    9.38123e+05   -3.83701e+06   -3.79187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.01186e+02    1.90192e+01    5.07928e-06

           Step           Time
       11380000    22760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65459e+03    2.64716e+04    1.79201e+04    1.69000e+03   -4.41278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15179e+03    1.50878e+05    7.89481e+05   -4.43427e+04   -5.76001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21242e+04   -4.77239e+06    9.39107e+05   -3.83329e+06   -3.79191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.00838e+02   -7.99122e+01    5.21732e-06

           Step           Time
       11385000    22770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63330e+03    2.62809e+04    1.78451e+04    1.68900e+03   -4.40980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15271e+03    1.50033e+05    7.93502e+05   -4.43666e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24407e+04   -4.77613e+06    9.37721e+05   -3.83841e+06   -3.79183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.01054e+02   -5.49727e+01    5.18108e-06

           Step           Time
       11390000    22780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35434e+03    2.57922e+04    1.75408e+04    1.48285e+03   -4.33829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25362e+03    1.51537e+05    7.96146e+05   -4.43995e+04   -5.77111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19385e+04   -4.77780e+06    9.36902e+05   -3.84090e+06   -3.79188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.01353e+02    2.97108e+00    5.22785e-06

           Step           Time
       11395000    22790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39201e+03    2.57338e+04    1.76722e+04    1.67484e+03   -4.24979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01523e+03    1.51105e+05    7.94547e+05   -4.44070e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21131e+04   -4.77871e+06    9.36818e+05   -3.84189e+06   -3.79178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.01420e+02   -3.07588e+01    5.32587e-06

           Step           Time
       11400000    22800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41509e+03    2.61907e+04    1.77841e+04    1.60085e+03   -4.48028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26543e+03    1.50967e+05    7.96587e+05   -4.44378e+04   -5.77090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20810e+04   -4.77693e+06    9.37266e+05   -3.83966e+06   -3.79170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.01700e+02    4.72390e+01    5.10462e-06

           Step           Time
       11405000    22810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09697e+03    2.62175e+04    1.76858e+04    1.67067e+03   -4.33897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16710e+03    1.50529e+05    7.97002e+05   -4.44095e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24146e+04   -4.77929e+06    9.36992e+05   -3.84230e+06   -3.79172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01443e+02    4.50597e+00    5.13368e-06

           Step           Time
       11410000    22820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79500e+03    2.64614e+04    1.76495e+04    1.49820e+03   -4.40920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07827e+03    1.49737e+05    7.98399e+05   -4.44276e+04   -5.77223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22268e+04   -4.77722e+06    9.36849e+05   -3.84037e+06   -3.79170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01607e+02    3.23114e+01    5.14427e-06

           Step           Time
       11415000    22830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46198e+03    2.59697e+04    1.76044e+04    1.68344e+03   -4.35741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10206e+03    1.49972e+05    7.92139e+05   -4.43898e+04   -5.76380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22090e+04   -4.77541e+06    9.33712e+05   -3.84170e+06   -3.79168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12008e+02   -2.01264e+02   -6.07980e+01    5.38973e-06

           Step           Time
       11420000    22840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54156e+03    2.65025e+04    1.75237e+04    1.65880e+03   -4.25882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05567e+03    1.50265e+05    7.97432e+05   -4.44336e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19612e+04   -4.77457e+06    9.38388e+05   -3.83618e+06   -3.79168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.01661e+02    7.33963e-01    5.20093e-06

           Step           Time
       11425000    22850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32101e+03    2.62975e+04    1.77899e+04    1.60610e+03   -4.27774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23048e+03    1.50014e+05    7.96215e+05   -4.44147e+04   -5.77131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24096e+04   -4.77812e+06    9.36588e+05   -3.84153e+06   -3.79163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.01490e+02    1.80470e+01    5.07450e-06

           Step           Time
       11430000    22860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74912e+03    2.61207e+04    1.78750e+04    1.69817e+03   -4.30866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14970e+03    1.50088e+05    7.95978e+05   -4.44670e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20533e+04   -4.77910e+06    9.36837e+05   -3.84227e+06   -3.79162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.01965e+02   -7.89821e+00    5.17085e-06

           Step           Time
       11435000    22870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30350e+03    2.60751e+04    1.77023e+04    1.60897e+03   -4.25247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37059e+03    1.50544e+05    7.98218e+05   -4.44409e+04   -5.77450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21063e+04   -4.77926e+06    9.37031e+05   -3.84223e+06   -3.79164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.01728e+02    5.44893e+01    5.22202e-06

           Step           Time
       11440000    22880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20380e+03    2.60552e+04    1.75445e+04    1.59793e+03   -4.33697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17105e+03    1.50011e+05    7.96810e+05   -4.43797e+04   -5.76851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23540e+04   -4.77548e+06    9.37049e+05   -3.83843e+06   -3.79158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.01173e+02    1.08054e+01    5.19335e-06

           Step           Time
       11445000    22890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39197e+03    2.56363e+04    1.74898e+04    1.51126e+03   -4.32479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21242e+03    1.50621e+05    7.99026e+05   -4.43696e+04   -5.77527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21834e+04   -4.77989e+06    9.35469e+05   -3.84442e+06   -3.79156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.01082e+02    4.25711e+00    5.25682e-06

           Step           Time
       11450000    22900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33592e+03    2.61064e+04    1.77417e+04    1.65843e+03   -4.37050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23715e+03    1.49946e+05    7.96550e+05   -4.44192e+04   -5.77213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21687e+04   -4.77917e+06    9.35072e+05   -3.84410e+06   -3.79149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.01531e+02    4.85449e+00    5.10394e-06

           Step           Time
       11455000    22910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69690e+03    2.60720e+04    1.76066e+04    1.55070e+03   -4.35487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06345e+03    1.50080e+05    8.00038e+05   -4.43935e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24374e+04   -4.77746e+06    9.35276e+05   -3.84218e+06   -3.79150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.01298e+02    1.77661e+01    5.14696e-06

           Step           Time
       11460000    22920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26287e+03    2.60378e+04    1.75871e+04    1.63174e+03   -4.22774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24083e+03    1.50730e+05    7.99478e+05   -4.44194e+04   -5.77469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20689e+04   -4.77830e+06    9.34376e+05   -3.84393e+06   -3.79148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.01533e+02    4.48726e+01    5.02846e-06

Writing checkpoint, step 11461400 at Sun Mar 24 18:06:56 2024


           Step           Time
       11465000    22930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36080e+03    2.61007e+04    1.78045e+04    1.67601e+03   -4.29864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09372e+03    1.50173e+05    7.95808e+05   -4.44731e+04   -5.77186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21568e+04   -4.77946e+06    9.35214e+05   -3.84425e+06   -3.79146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.02020e+02   -1.02549e+01    5.08175e-06

           Step           Time
       11470000    22940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34823e+03    2.58311e+04    1.76077e+04    1.68537e+03   -4.28527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16797e+03    1.51065e+05    7.94563e+05   -4.44229e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22155e+04   -4.78128e+06    9.39726e+05   -3.84156e+06   -3.79148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14017e+02   -2.01564e+02   -2.34686e+01    5.27501e-06

           Step           Time
       11475000    22950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66320e+03    2.61308e+04    1.77247e+04    1.62795e+03   -4.14075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06812e+03    1.50098e+05    7.94886e+05   -4.43916e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23500e+04   -4.77468e+06    9.35336e+05   -3.83935e+06   -3.79146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.01281e+02   -3.04970e+01    5.25888e-06

           Step           Time
       11480000    22960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43533e+03    2.64131e+04    1.77579e+04    1.62200e+03   -4.47819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01598e+03    1.50403e+05    7.96067e+05   -4.43894e+04   -5.76618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22268e+04   -4.77310e+06    9.38393e+05   -3.83471e+06   -3.79145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.01261e+02    4.32411e+00    5.36327e-06

           Step           Time
       11485000    22970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44837e+03    2.59267e+04    1.75620e+04    1.65044e+03   -4.35063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12105e+03    1.50517e+05    7.96408e+05   -4.44653e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22175e+04   -4.77986e+06    9.39083e+05   -3.84078e+06   -3.79143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.01950e+02    1.08713e+01    5.10215e-06

           Step           Time
       11490000    22980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25949e+03    2.59944e+04    1.77078e+04    1.66572e+03   -4.24279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23784e+03    1.50119e+05    7.96819e+05   -4.43568e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20651e+04   -4.77768e+06    9.38787e+05   -3.83889e+06   -3.79138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.00966e+02   -7.71284e+00    5.29066e-06

           Step           Time
       11495000    22990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42597e+03    2.60535e+04    1.75998e+04    1.53333e+03   -4.39699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13130e+03    1.50531e+05    7.98070e+05   -4.44526e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23578e+04   -4.77649e+06    9.34649e+05   -3.84185e+06   -3.79130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.01834e+02    4.68938e+01    5.20105e-06

           Step           Time
       11500000    23000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89541e+03    2.63227e+04    1.78491e+04    1.62216e+03   -4.43542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02597e+03    1.50492e+05    7.94725e+05   -4.44524e+04   -5.76573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25207e+04   -4.77317e+06    9.35507e+05   -3.83766e+06   -3.79127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.01833e+02   -2.21571e+01    5.19515e-06

           Step           Time
       11505000    23010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44749e+03    2.59985e+04    1.78334e+04    1.54813e+03   -4.29240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12000e+03    1.50040e+05    7.95925e+05   -4.43811e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21433e+04   -4.77606e+06    9.40698e+05   -3.83537e+06   -3.79132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14342e+02   -2.01186e+02   -1.73336e+01    5.41405e-06

           Step           Time
       11510000    23020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76794e+03    2.63720e+04    1.77228e+04    1.61894e+03   -4.45632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10402e+03    1.50314e+05    7.90164e+05   -4.44934e+04   -5.76017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23066e+04   -4.77275e+06    9.40135e+05   -3.83261e+06   -3.79131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14154e+02   -2.02205e+02   -4.54561e+01    5.22413e-06

           Step           Time
       11515000    23030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63461e+03    2.64960e+04    1.76406e+04    1.61140e+03   -4.40483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89745e+03    1.49840e+05    7.98383e+05   -4.44422e+04   -5.77243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24175e+04   -4.77735e+06    9.36280e+05   -3.84107e+06   -3.79128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.01740e+02    8.15524e+00    5.17273e-06

           Step           Time
       11520000    23040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85788e+03    2.61395e+04    1.76791e+04    1.55457e+03   -4.41480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08018e+03    1.50215e+05    7.96939e+05   -4.43894e+04   -5.77027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19904e+04   -4.77662e+06    9.39073e+05   -3.83755e+06   -3.79119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.01262e+02   -8.83221e+00    5.21287e-06

           Step           Time
       11525000    23050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34289e+03    2.60421e+04    1.80269e+04    1.57281e+03   -4.44906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03576e+03    1.50141e+05    7.93562e+05   -4.44357e+04   -5.76268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22637e+04   -4.77258e+06    9.38357e+05   -3.83422e+06   -3.79129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.01681e+02    1.37497e+01    5.17485e-06

           Step           Time
       11530000    23060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55182e+03    2.59381e+04    1.76867e+04    1.65972e+03   -4.34715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17837e+03    1.50351e+05    7.99260e+05   -4.44092e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22180e+04   -4.77464e+06    9.35993e+05   -3.83864e+06   -3.79123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.01440e+02    4.88186e+01    5.23874e-06

           Step           Time
       11535000    23070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49728e+03    2.63313e+04    1.74582e+04    1.55864e+03   -4.35618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05473e+03    1.50336e+05    7.97416e+05   -4.44640e+04   -5.77214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23382e+04   -4.77797e+06    9.35974e+05   -3.84200e+06   -3.79119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.01937e+02    2.60813e+01    5.19376e-06

           Step           Time
       11540000    23080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27056e+03    2.64280e+04    1.76193e+04    1.62136e+03   -4.29772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16381e+03    1.50371e+05    7.95477e+05   -4.43745e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20751e+04   -4.77660e+06    9.35886e+05   -3.84072e+06   -3.79113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.01126e+02   -8.81911e+00    5.18731e-06

           Step           Time
       11545000    23090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43737e+03    2.66629e+04    1.77722e+04    1.62867e+03   -4.39191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18501e+03    1.50214e+05    7.93748e+05   -4.43275e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23733e+04   -4.77338e+06    9.40594e+05   -3.83278e+06   -3.79117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14308e+02   -2.00701e+02   -2.65963e+01    5.12485e-06

           Step           Time
       11550000    23100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45862e+03    2.59908e+04    1.77046e+04    1.60132e+03   -4.34199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96896e+03    1.49805e+05    7.95290e+05   -4.43330e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24416e+04   -4.77684e+06    9.40014e+05   -3.83683e+06   -3.79117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14114e+02   -2.00751e+02   -2.81990e+01    5.24915e-06

           Step           Time
       11555000    23110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24236e+03    2.60838e+04    1.77824e+04    1.59819e+03   -4.33744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17533e+03    1.50102e+05    7.92463e+05   -4.44054e+04   -5.76524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24986e+04   -4.77604e+06    9.36652e+05   -3.83939e+06   -3.79113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.01406e+02   -4.05599e+01    5.19378e-06

           Step           Time
       11560000    23120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51960e+03    2.59383e+04    1.78827e+04    1.62878e+03   -4.35927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14592e+03    1.50238e+05    7.96124e+05   -4.43138e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20199e+04   -4.77410e+06    9.36826e+05   -3.83727e+06   -3.79109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.00577e+02   -3.41466e+01    5.11815e-06

           Step           Time
       11565000    23130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57344e+03    2.61399e+04    1.76507e+04    1.58558e+03   -4.45723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21561e+03    1.50586e+05    7.96038e+05   -4.44298e+04   -5.76661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24710e+04   -4.77324e+06    9.36859e+05   -3.83638e+06   -3.79101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.01627e+02    3.58396e+01    5.21424e-06

           Step           Time
       11570000    23140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46029e+03    2.57881e+04    1.76470e+04    1.56956e+03   -4.37175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07122e+03    1.50443e+05    7.95111e+05   -4.44089e+04   -5.76752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20971e+04   -4.77611e+06    9.36204e+05   -3.83991e+06   -3.79100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.01437e+02   -1.81022e+01    5.18239e-06

           Step           Time
       11575000    23150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54063e+03    2.60972e+04    1.80931e+04    1.57803e+03   -4.34396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20122e+03    1.49918e+05    7.94536e+05   -4.44448e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20997e+04   -4.77675e+06    9.36753e+05   -3.83999e+06   -3.79097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.01763e+02   -2.56071e+01    5.07573e-06

           Step           Time
       11580000    23160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45315e+03    2.63847e+04    1.77055e+04    1.64550e+03   -4.41907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97796e+03    1.49637e+05    7.94623e+05   -4.43670e+04   -5.76634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22531e+04   -4.77545e+06    9.38207e+05   -3.83724e+06   -3.79097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13510e+02   -2.01058e+02   -2.76199e+01    5.19702e-06

           Step           Time
       11585000    23170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59894e+03    2.66551e+04    1.78321e+04    1.71304e+03   -4.29444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13905e+03    1.49711e+05    7.94449e+05   -4.43672e+04   -5.76628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21453e+04   -4.77469e+06    9.36546e+05   -3.83815e+06   -3.79096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.01060e+02   -2.45703e+01    5.22729e-06

           Step           Time
       11590000    23180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47334e+03    2.62957e+04    1.77194e+04    1.62782e+03   -4.35182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01847e+03    1.51085e+05    7.94434e+05   -4.43834e+04   -5.76435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22889e+04   -4.77214e+06    9.36608e+05   -3.83553e+06   -3.79088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01207e+02   -2.83309e+01    5.16630e-06

           Step           Time
       11595000    23190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62047e+03    2.61380e+04    1.75823e+04    1.59209e+03   -4.33885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36682e+03    1.50285e+05    7.98012e+05   -4.44314e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22841e+04   -4.77490e+06    9.37340e+05   -3.83756e+06   -3.79084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.01642e+02    5.12730e+01    5.22868e-06

           Step           Time
       11600000    23200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55553e+03    2.60607e+04    1.76045e+04    1.68293e+03   -4.41152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00699e+03    1.50237e+05    7.94761e+05   -4.44326e+04   -5.76689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22138e+04   -4.77561e+06    9.38135e+05   -3.83748e+06   -3.79087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.01653e+02   -1.33829e+01    5.18172e-06

           Step           Time
       11605000    23210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40630e+03    2.62342e+04    1.76244e+04    1.65088e+03   -4.32730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13796e+03    1.49698e+05    7.96669e+05   -4.44200e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23861e+04   -4.77714e+06    9.37925e+05   -3.83921e+06   -3.79088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.01538e+02   -1.05371e+00    5.22073e-06

           Step           Time
       11610000    23220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45335e+03    2.59480e+04    1.75700e+04    1.59805e+03   -4.30247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18100e+03    1.50166e+05    7.95608e+05   -4.44610e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77865e+06    9.31083e+05   -3.84757e+06   -3.79075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11129e+02   -2.01910e+02   -1.99977e+00    5.23508e-06

           Step           Time
       11615000    23230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27220e+03    2.65745e+04    1.74722e+04    1.56547e+03   -4.33115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27248e+03    1.49567e+05    7.98374e+05   -4.44520e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21514e+04   -4.77701e+06    9.36538e+05   -3.84047e+06   -3.79081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.01829e+02    7.90410e+01    5.16891e-06

           Step           Time
       11620000    23240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46856e+03    2.57546e+04    1.76749e+04    1.55804e+03   -4.38078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16407e+03    1.50227e+05    7.97825e+05   -4.44825e+04   -5.77270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19452e+04   -4.77895e+06    9.35440e+05   -3.84351e+06   -3.79076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.02105e+02    2.94553e+01    5.21296e-06

           Step           Time
       11625000    23250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40954e+03    2.61157e+04    1.76103e+04    1.64470e+03   -4.42701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15864e+03    1.50835e+05    7.95196e+05   -4.44634e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20447e+04   -4.77822e+06    9.36505e+05   -3.84172e+06   -3.79067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.01932e+02   -1.07261e+01    5.23246e-06

           Step           Time
       11630000    23260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37828e+03    2.60864e+04    1.76624e+04    1.47999e+03   -4.35906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99007e+03    1.50320e+05    7.97725e+05   -4.44133e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20991e+04   -4.77759e+06    9.34338e+05   -3.84326e+06   -3.79070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.01478e+02    2.30586e+00    5.17570e-06

           Step           Time
       11635000    23270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60232e+03    2.61312e+04    1.78957e+04    1.54730e+03   -4.35753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14614e+03    1.49908e+05    7.95484e+05   -4.43656e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23274e+04   -4.77805e+06    9.38043e+05   -3.84001e+06   -3.79061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.01046e+02   -2.34162e+01    5.21769e-06

           Step           Time
       11640000    23280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18707e+03    2.62172e+04    1.76798e+04    1.48370e+03   -4.42415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07202e+03    1.50415e+05    7.94132e+05   -4.44703e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21926e+04   -4.77855e+06    9.36750e+05   -3.84180e+06   -3.79066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01995e+02   -2.44786e+01    5.19179e-06

           Step           Time
       11645000    23290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16328e+03    2.58444e+04    1.76225e+04    1.67538e+03   -4.42949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05595e+03    1.49740e+05    7.96633e+05   -4.43874e+04   -5.77246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21765e+04   -4.78037e+06    9.34981e+05   -3.84539e+06   -3.79061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.01243e+02   -4.93982e+01    5.17214e-06

           Step           Time
       11650000    23300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76311e+03    2.61493e+04    1.77675e+04    1.65384e+03   -4.48763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11472e+03    1.50252e+05    7.99969e+05   -4.44067e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21742e+04   -4.77391e+06    9.34713e+05   -3.83920e+06   -3.79057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.01418e+02    5.24805e+01    5.24505e-06

Writing checkpoint, step 11651100 at Sun Mar 24 18:21:56 2024


           Step           Time
       11655000    23310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48612e+03    2.58226e+04    1.76875e+04    1.62434e+03   -4.45663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12868e+03    1.50292e+05    7.99636e+05   -4.44291e+04   -5.77726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19882e+04   -4.78148e+06    9.34694e+05   -3.84678e+06   -3.79054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.01621e+02    6.33453e+00    5.13053e-06

           Step           Time
       11660000    23320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64135e+03    2.59393e+04    1.76536e+04    1.50406e+03   -4.49180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23716e+03    1.50218e+05    7.96107e+05   -4.43822e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20659e+04   -4.77478e+06    9.37369e+05   -3.83741e+06   -3.79054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01196e+02    1.40721e+00    5.25682e-06

           Step           Time
       11665000    23330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92267e+03    2.64047e+04    1.78835e+04    1.65268e+03   -4.36248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18379e+03    1.50605e+05    7.99720e+05   -4.44591e+04   -5.77407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23954e+04   -4.77712e+06    9.36348e+05   -3.84078e+06   -3.79046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.01893e+02    9.49275e+01    5.19104e-06

           Step           Time
       11670000    23340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47534e+03    2.60946e+04    1.76631e+04    1.61108e+03   -4.51079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08955e+03    1.50195e+05    7.94112e+05   -4.43324e+04   -5.76357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25705e+04   -4.77260e+06    9.38522e+05   -3.83408e+06   -3.79049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.00745e+02   -5.66063e+00    5.14752e-06

           Step           Time
       11675000    23350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67177e+03    2.63951e+04    1.76811e+04    1.61627e+03   -4.46386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16004e+03    1.50064e+05    7.94836e+05   -4.44169e+04   -5.76647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20917e+04   -4.77483e+06    9.36434e+05   -3.83840e+06   -3.79034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01511e+02   -1.61565e+01    5.25589e-06

           Step           Time
       11680000    23360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78213e+03    2.64978e+04    1.78611e+04    1.60190e+03   -4.36387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01461e+03    1.49487e+05    7.94180e+05   -4.44116e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20607e+04   -4.77714e+06    9.36780e+05   -3.84036e+06   -3.79037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.01462e+02   -2.89204e+01    5.18424e-06

           Step           Time
       11685000    23370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31899e+03    2.58474e+04    1.77391e+04    1.68880e+03   -4.38734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18040e+03    1.49982e+05    7.95848e+05   -4.44303e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20838e+04   -4.77783e+06    9.36816e+05   -3.84101e+06   -3.79035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01632e+02   -1.32794e+01    5.23360e-06

           Step           Time
       11690000    23380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50126e+03    2.60813e+04    1.73473e+04    1.66793e+03   -4.26398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13100e+03    1.50662e+05    7.95367e+05   -4.44008e+04   -5.77043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19070e+04   -4.77843e+06    9.35143e+05   -3.84329e+06   -3.79031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.01365e+02   -2.81865e+01    5.33335e-06

           Step           Time
       11695000    23390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56144e+03    2.62754e+04    1.75803e+04    1.59098e+03   -4.49771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00602e+03    1.50170e+05    7.96332e+05   -4.44365e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23616e+04   -4.77926e+06    9.37793e+05   -3.84146e+06   -3.79031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.01688e+02   -1.96298e+01    5.23619e-06

           Step           Time
       11700000    23400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26953e+03    2.61517e+04    1.76261e+04    1.52859e+03   -4.46643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26375e+03    1.50366e+05    7.99113e+05   -4.44523e+04   -5.77498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20450e+04   -4.77954e+06    9.36756e+05   -3.84278e+06   -3.79032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.01831e+02    4.38833e+01    5.17296e-06

           Step           Time
       11705000    23410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71392e+03    2.57464e+04    1.76541e+04    1.61880e+03   -4.26342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16793e+03    1.50279e+05    7.95436e+05   -4.43801e+04   -5.76581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24634e+04   -4.77338e+06    9.35740e+05   -3.83764e+06   -3.79028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.01177e+02   -1.07531e+01    5.22694e-06

           Step           Time
       11710000    23420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72796e+03    2.59595e+04    1.77206e+04    1.55052e+03   -4.37040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08366e+03    1.49768e+05    7.96278e+05   -4.43804e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22994e+04   -4.77694e+06    9.35664e+05   -3.84128e+06   -3.79021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.01179e+02   -4.80357e+01    5.30758e-06

           Step           Time
       11715000    23430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65751e+03    2.57776e+04    1.78875e+04    1.59182e+03   -4.45263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09978e+03    1.50146e+05    7.93746e+05   -4.44431e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21051e+04   -4.78155e+06    9.35614e+05   -3.84594e+06   -3.79025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.01748e+02   -4.64659e+01    5.25381e-06

           Step           Time
       11720000    23440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29348e+03    2.60403e+04    1.76588e+04    1.58025e+03   -4.38340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04897e+03    1.49633e+05    8.00344e+05   -4.44070e+04   -5.77672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20824e+04   -4.78083e+06    9.34944e+05   -3.84588e+06   -3.79021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.01420e+02    1.57309e+00    5.12061e-06

           Step           Time
       11725000    23450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51479e+03    2.56939e+04    1.75362e+04    1.61193e+03   -4.32101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11480e+03    1.50476e+05    7.96321e+05   -4.44221e+04   -5.77175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21043e+04   -4.77912e+06    9.34623e+05   -3.84450e+06   -3.79021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.01558e+02   -2.81948e+01    5.21147e-06

           Step           Time
       11730000    23460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53363e+03    2.60498e+04    1.78262e+04    1.60272e+03   -4.35242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32356e+03    1.50047e+05    8.01277e+05   -4.43910e+04   -5.77612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23374e+04   -4.77787e+06    9.38077e+05   -3.83979e+06   -3.79013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.01276e+02    8.74625e+01    5.30200e-06

           Step           Time
       11735000    23470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15000e+03    2.62653e+04    1.75793e+04    1.61938e+03   -4.35060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25654e+03    1.50239e+05    7.99172e+05   -4.44348e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20600e+04   -4.78026e+06    9.32656e+05   -3.84760e+06   -3.79008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11655e+02   -2.01672e+02    5.17883e+01    5.23721e-06

           Step           Time
       11740000    23480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69840e+03    2.61952e+04    1.75683e+04    1.60921e+03   -4.49430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12481e+03    1.49821e+05    7.98894e+05   -4.44286e+04   -5.77243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20072e+04   -4.77744e+06    9.33653e+05   -3.84378e+06   -3.79010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.01616e+02    3.69060e+01    5.10101e-06

           Step           Time
       11745000    23490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25666e+03    2.62162e+04    1.78206e+04    1.59121e+03   -4.22430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21082e+03    1.49326e+05    7.99284e+05   -4.44229e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77718e+06    9.38234e+05   -3.83895e+06   -3.79013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.01564e+02    8.35761e+01    5.46646e-06

           Step           Time
       11750000    23500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56404e+03    2.57400e+04    1.77861e+04    1.61361e+03   -4.35444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12141e+03    1.50227e+05    7.97691e+05   -4.44887e+04   -5.77345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19609e+04   -4.77959e+06    9.36684e+05   -3.84290e+06   -3.79006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.02161e+02    3.71928e+01    5.18797e-06

           Step           Time
       11755000    23510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41671e+03    2.61470e+04    1.76039e+04    1.60718e+03   -4.37708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13901e+03    1.50118e+05    7.96501e+05   -4.44360e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21760e+04   -4.77845e+06    9.36187e+05   -3.84226e+06   -3.79006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.01684e+02    4.60562e+00    5.24140e-06

           Step           Time
       11760000    23520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80839e+03    2.61003e+04    1.79522e+04    1.63755e+03   -4.38893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15549e+03    1.49840e+05    7.91171e+05   -4.43956e+04   -5.75950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22639e+04   -4.77135e+06    9.35648e+05   -3.83570e+06   -3.79000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.01317e+02   -5.19417e+01    5.19156e-06

           Step           Time
       11765000    23530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54581e+03    2.59597e+04    1.77245e+04    1.64232e+03   -4.50508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19742e+03    1.49820e+05    7.95831e+05   -4.43983e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20488e+04   -4.77997e+06    9.37475e+05   -3.84250e+06   -3.79005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.01342e+02   -2.00903e+01    5.24151e-06

           Step           Time
       11770000    23540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48664e+03    2.62416e+04    1.78433e+04    1.59259e+03   -4.40659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13667e+03    1.50140e+05    7.96112e+05   -4.43897e+04   -5.76838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23209e+04   -4.77530e+06    9.37108e+05   -3.83819e+06   -3.78999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.01264e+02   -1.48942e+01    5.16384e-06

           Step           Time
       11775000    23550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38948e+03    2.61334e+04    1.78991e+04    1.53877e+03   -4.42952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07635e+03    1.49476e+05    7.99320e+05   -4.43890e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22598e+04   -4.77673e+06    9.38922e+05   -3.83780e+06   -3.78998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.01257e+02    4.67212e+01    5.17796e-06

           Step           Time
       11780000    23560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46689e+03    2.61482e+04    1.76300e+04    1.55858e+03   -4.40327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11928e+03    1.49856e+05    7.99232e+05   -4.44398e+04   -5.77657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20145e+04   -4.78139e+06    9.35440e+05   -3.84595e+06   -3.78993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.01718e+02    2.07916e+00    5.09700e-06

           Step           Time
       11785000    23570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77896e+03    2.60067e+04    1.77625e+04    1.58519e+03   -4.36354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12198e+03    1.50068e+05    7.92820e+05   -4.43887e+04   -5.76568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19706e+04   -4.77632e+06    9.37679e+05   -3.83864e+06   -3.78995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.01255e+02   -5.74796e+01    5.17484e-06

           Step           Time
       11790000    23580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19511e+03    2.58731e+04    1.74938e+04    1.60421e+03   -4.34629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30026e+03    1.50707e+05    7.95368e+05   -4.44456e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21602e+04   -4.77742e+06    9.36552e+05   -3.84087e+06   -3.78989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.01771e+02    5.12166e+01    5.02185e-06

           Step           Time
       11795000    23590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71301e+03    2.62644e+04    1.76331e+04    1.61859e+03   -4.32924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01092e+03    1.50730e+05    7.94637e+05   -4.44263e+04   -5.76672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21216e+04   -4.77475e+06    9.38968e+05   -3.83578e+06   -3.78992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.01595e+02   -5.65742e+00    5.07435e-06

           Step           Time
       11800000    23600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38630e+03    2.55484e+04    1.76438e+04    1.61711e+03   -4.33788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92172e+03    1.50152e+05    7.94757e+05   -4.43556e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22178e+04   -4.77786e+06    9.36362e+05   -3.84150e+06   -3.78994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.00955e+02   -6.28346e+01    5.21067e-06

           Step           Time
       11805000    23610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73984e+03    2.59566e+04    1.79311e+04    1.60706e+03   -4.45473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10868e+03    1.49887e+05    7.94049e+05   -4.43835e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22357e+04   -4.77793e+06    9.37306e+05   -3.84063e+06   -3.78988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.01208e+02   -6.09769e+01    5.04819e-06

           Step           Time
       11810000    23620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53659e+03    2.61314e+04    1.77997e+04    1.54785e+03   -4.33877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13987e+03    1.49918e+05    7.97613e+05   -4.44618e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20739e+04   -4.77594e+06    9.36426e+05   -3.83951e+06   -3.78979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.01918e+02    3.41221e+01    5.15414e-06

           Step           Time
       11815000    23630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61055e+03    2.61011e+04    1.76410e+04    1.61581e+03   -4.40163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16032e+03    1.49917e+05    7.97905e+05   -4.44225e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22093e+04   -4.77668e+06    9.37189e+05   -3.83949e+06   -3.78971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.01561e+02    4.90475e+00    5.07801e-06

           Step           Time
       11820000    23640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58528e+03    2.62144e+04    1.76933e+04    1.56793e+03   -4.40916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05834e+03    1.49780e+05    7.96390e+05   -4.44121e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22576e+04   -4.77788e+06    9.38705e+05   -3.83918e+06   -3.78973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.01467e+02    1.72079e+00    5.16716e-06

           Step           Time
       11825000    23650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26533e+03    2.58098e+04    1.79305e+04    1.67994e+03   -4.37596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16242e+03    1.50132e+05    7.94618e+05   -4.43856e+04   -5.76520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22578e+04   -4.77410e+06    9.36649e+05   -3.83745e+06   -3.78974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01227e+02   -9.42003e+00    5.23251e-06

           Step           Time
       11830000    23660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42941e+03    2.63091e+04    1.75478e+04    1.46538e+03   -4.34452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13097e+03    1.50231e+05    7.97976e+05   -4.44284e+04   -5.77510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20321e+04   -4.78076e+06    9.38700e+05   -3.84206e+06   -3.78973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.01614e+02    2.84418e+01    5.02628e-06

           Step           Time
       11835000    23670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46120e+03    2.66631e+04    1.75957e+04    1.53877e+03   -4.39384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04298e+03    1.50288e+05    7.95161e+05   -4.44478e+04   -5.76885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23110e+04   -4.77663e+06    9.37359e+05   -3.83927e+06   -3.78971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.01791e+02    8.38643e+00    5.09958e-06

Writing checkpoint, step 11838300 at Sun Mar 24 18:36:56 2024


           Step           Time
       11840000    23680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59150e+03    2.64827e+04    1.78739e+04    1.67435e+03   -4.40578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14912e+03    1.49864e+05    7.97044e+05   -4.43719e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22426e+04   -4.77581e+06    9.39240e+05   -3.83657e+06   -3.78971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.01103e+02    6.98723e+00    4.98707e-06

           Step           Time
       11845000    23690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62219e+03    2.57482e+04    1.77698e+04    1.68580e+03   -4.39631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00933e+03    1.50607e+05    7.96033e+05   -4.43846e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24318e+04   -4.77758e+06    9.37037e+05   -3.84055e+06   -3.78962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.01218e+02   -3.07497e+01    5.33575e-06

           Step           Time
       11850000    23700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55909e+03    2.58405e+04    1.76519e+04    1.62767e+03   -4.32656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07378e+03    1.50205e+05    7.96712e+05   -4.43962e+04   -5.76977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24816e+04   -4.77634e+06    9.34385e+05   -3.84195e+06   -3.78959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.01323e+02   -1.75436e+01    5.20604e-06

           Step           Time
       11855000    23710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51240e+03    2.66027e+04    1.79030e+04    1.67968e+03   -4.36146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15403e+03    1.50067e+05    7.97914e+05   -4.43900e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22632e+04   -4.77573e+06    9.36387e+05   -3.83935e+06   -3.78957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.01267e+02    1.76335e+01    5.13047e-06

           Step           Time
       11860000    23720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68153e+03    2.61569e+04    1.77405e+04    1.72397e+03   -4.41531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05245e+03    1.49678e+05    7.96851e+05   -4.44084e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18713e+04   -4.77847e+06    9.36128e+05   -3.84234e+06   -3.78956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01433e+02   -2.24214e+00    5.04277e-06

           Step           Time
       11865000    23730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67753e+03    2.63576e+04    1.78828e+04    1.69598e+03   -4.48872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05437e+03    1.49858e+05    7.97309e+05   -4.43537e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22530e+04   -4.77405e+06    9.35825e+05   -3.83822e+06   -3.78948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.00938e+02   -9.43401e+00    5.02894e-06

           Step           Time
       11870000    23740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64128e+03    2.62722e+04    1.76205e+04    1.55028e+03   -4.23886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99219e+03    1.49676e+05    7.96998e+05   -4.43098e+04   -5.76756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20699e+04   -4.77428e+06    9.38577e+05   -3.83571e+06   -3.78952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.00541e+02   -3.77396e+01    5.05510e-06

           Step           Time
       11875000    23750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48820e+03    2.63346e+04    1.78539e+04    1.57272e+03   -4.39585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02878e+03    1.50356e+05    7.98827e+05   -4.43138e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23884e+04   -4.77482e+06    9.41487e+05   -3.83333e+06   -3.78954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14606e+02   -2.00577e+02    5.49030e+00    5.17287e-06

           Step           Time
       11880000    23760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49558e+03    2.57366e+04    1.77582e+04    1.67785e+03   -4.42422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08956e+03    1.50554e+05    7.94430e+05   -4.43747e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21410e+04   -4.77548e+06    9.36367e+05   -3.83911e+06   -3.78951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01128e+02   -4.46631e+01    5.10036e-06

           Step           Time
       11885000    23770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36418e+03    2.59060e+04    1.80536e+04    1.66256e+03   -4.44701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20147e+03    1.50998e+05    7.93838e+05   -4.43891e+04   -5.76477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20830e+04   -4.77350e+06    9.38136e+05   -3.83537e+06   -3.78950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.01259e+02   -2.70033e+01    5.15499e-06

           Step           Time
       11890000    23780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72645e+03    2.65979e+04    1.77694e+04    1.55282e+03   -4.37398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89453e+03    1.50701e+05    7.95127e+05   -4.44366e+04   -5.76608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22164e+04   -4.77331e+06    9.39435e+05   -3.83388e+06   -3.78939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13920e+02   -2.01689e+02   -1.82363e+01    5.13497e-06

           Step           Time
       11895000    23790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24384e+03    2.60475e+04    1.78452e+04    1.59115e+03   -4.50769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96708e+03    1.50414e+05    7.95629e+05   -4.44277e+04   -5.76873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21414e+04   -4.77678e+06    9.34676e+05   -3.84211e+06   -3.78938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.01608e+02   -1.07361e+01    5.05202e-06

           Step           Time
       11900000    23800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44460e+03    2.59970e+04    1.76580e+04    1.64683e+03   -4.44530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20162e+03    1.50716e+05    7.97687e+05   -4.43994e+04   -5.77315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22316e+04   -4.77842e+06    9.37740e+05   -3.84068e+06   -3.78935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.01352e+02    3.68311e+01    5.05218e-06

           Step           Time
       11905000    23810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37743e+03    2.58761e+04    1.77153e+04    1.75738e+03   -4.40507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23569e+03    1.49830e+05    7.97354e+05   -4.44246e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20737e+04   -4.77835e+06    9.35402e+05   -3.84295e+06   -3.78934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.01580e+02    3.88100e+01    5.06623e-06

           Step           Time
       11910000    23820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53192e+03    2.63384e+04    1.76833e+04    1.65303e+03   -4.40142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14289e+03    1.49603e+05    8.00221e+05   -4.44450e+04   -5.77516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24973e+04   -4.77833e+06    9.33996e+05   -3.84434e+06   -3.78925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12103e+02   -2.01765e+02    6.52575e+01    5.08612e-06

           Step           Time
       11915000    23830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14533e+03    2.61147e+04    1.78882e+04    1.63235e+03   -4.55019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09605e+03    1.50449e+05    7.93126e+05   -4.44625e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20719e+04   -4.77857e+06    9.38926e+05   -3.83964e+06   -3.78930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.01924e+02   -3.41401e+01    5.10611e-06

           Step           Time
       11920000    23840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66722e+03    2.55832e+04    1.77941e+04    1.50476e+03   -4.35276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09601e+03    1.50246e+05    7.98064e+05   -4.44396e+04   -5.77212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22358e+04   -4.77772e+06    9.34582e+05   -3.84314e+06   -3.78926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.01716e+02    1.06452e+01    5.17205e-06

           Step           Time
       11925000    23850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52272e+03    2.58493e+04    1.76634e+04    1.63826e+03   -4.38101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18387e+03    1.50745e+05    8.00336e+05   -4.44907e+04   -5.77784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21452e+04   -4.78063e+06    9.36497e+05   -3.84413e+06   -3.78916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.02180e+02    9.16080e+01    4.95962e-06

           Step           Time
       11930000    23860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81652e+03    2.60159e+04    1.77271e+04    1.55276e+03   -4.37443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00790e+03    1.50658e+05    7.97529e+05   -4.43791e+04   -5.76982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22612e+04   -4.77501e+06    9.35718e+05   -3.83929e+06   -3.78912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.01168e+02    1.44901e+01    5.19396e-06

           Step           Time
       11935000    23870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16992e+03    2.56173e+04    1.77091e+04    1.56277e+03   -4.49796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27133e+03    1.50926e+05    7.95744e+05   -4.44716e+04   -5.77781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22346e+04   -4.78554e+06    9.35554e+05   -3.84999e+06   -3.78918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.02006e+02   -1.84754e+01    5.05452e-06

           Step           Time
       11940000    23880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19075e+03    2.58629e+04    1.76626e+04    1.50818e+03   -4.34968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21245e+03    1.50625e+05    7.97306e+05   -4.43615e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24227e+04   -4.77651e+06    9.34079e+05   -3.84243e+06   -3.78919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.01008e+02    2.27490e+00    5.07116e-06

           Step           Time
       11945000    23890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45971e+03    2.59813e+04    1.76996e+04    1.70884e+03   -4.37900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11102e+03    1.50324e+05    7.94604e+05   -4.43532e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20936e+04   -4.77671e+06    9.37543e+05   -3.83916e+06   -3.78910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.00934e+02   -3.56089e+01    5.03666e-06

           Step           Time
       11950000    23900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42447e+03    2.61459e+04    1.80568e+04    1.59151e+03   -4.45370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99505e+03    1.50283e+05    7.90572e+05   -4.44499e+04   -5.76403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23395e+04   -4.77652e+06    9.35444e+05   -3.84108e+06   -3.78903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.01810e+02   -8.11009e+01    5.06032e-06

           Step           Time
       11955000    23910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52435e+03    2.59722e+04    1.76409e+04    1.58302e+03   -4.37239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14211e+03    1.49827e+05    7.94365e+05   -4.44091e+04   -5.76778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23172e+04   -4.77719e+06    9.36043e+05   -3.84115e+06   -3.78904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.01440e+02   -2.94427e+01    5.00968e-06

           Step           Time
       11960000    23920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54554e+03    2.58117e+04    1.76128e+04    1.56531e+03   -4.34808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09621e+03    1.50479e+05    7.94325e+05   -4.43984e+04   -5.76938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22737e+04   -4.77842e+06    9.37705e+05   -3.84071e+06   -3.78903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01343e+02   -6.79699e+01    5.09033e-06

           Step           Time
       11965000    23930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28064e+03    2.63922e+04    1.77269e+04    1.61249e+03   -4.41324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34050e+03    1.50885e+05    7.96548e+05   -4.44268e+04   -5.76613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23976e+04   -4.77178e+06    9.41541e+05   -3.83024e+06   -3.78897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14624e+02   -2.01601e+02    5.24292e+01    5.06674e-06

           Step           Time
       11970000    23940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39334e+03    2.59286e+04    1.78305e+04    1.56153e+03   -4.41653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21230e+03    1.50136e+05    7.97491e+05   -4.44329e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23482e+04   -4.77401e+06    9.34668e+05   -3.83934e+06   -3.78895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.01656e+02    3.91173e+01    5.08461e-06

           Step           Time
       11975000    23950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59274e+03    2.62468e+04    1.77422e+04    1.65565e+03   -4.49703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06614e+03    1.50044e+05    7.91671e+05   -4.43408e+04   -5.75974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22091e+04   -4.77135e+06    9.39685e+05   -3.83167e+06   -3.78899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14004e+02   -2.00821e+02   -4.59548e+01    5.17359e-06

           Step           Time
       11980000    23960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67555e+03    2.59677e+04    1.75475e+04    1.61156e+03   -4.37565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16321e+03    1.50050e+05    7.96843e+05   -4.44272e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22515e+04   -4.77424e+06    9.32974e+05   -3.84127e+06   -3.78887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11761e+02   -2.01603e+02    1.88287e+01    5.11831e-06

           Step           Time
       11985000    23970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53952e+03    2.64420e+04    1.77555e+04    1.62137e+03   -4.38627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01049e+03    1.49508e+05    7.98814e+05   -4.44941e+04   -5.77450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20428e+04   -4.77965e+06    9.37343e+05   -3.84230e+06   -3.78888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.02211e+02    3.03078e+01    5.06795e-06

           Step           Time
       11990000    23980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68942e+03    2.65981e+04    1.77726e+04    1.63976e+03   -4.42295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06950e+03    1.49252e+05    7.93979e+05   -4.43891e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24016e+04   -4.77585e+06    9.40132e+05   -3.83572e+06   -3.78889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14153e+02   -2.01259e+02   -4.69891e+01    5.11827e-06

           Step           Time
       11995000    23990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29452e+03    2.62532e+04    1.73848e+04    1.65452e+03   -4.21593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10961e+03    1.49478e+05    8.00344e+05   -4.44282e+04   -5.77355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23288e+04   -4.77734e+06    9.37954e+05   -3.83939e+06   -3.78887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.01613e+02    6.69253e+01    5.16124e-06

           Step           Time
       12000000    24000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72234e+03    2.60593e+04    1.75339e+04    1.51733e+03   -4.43112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06662e+03    1.49252e+05    7.94293e+05   -4.43371e+04   -5.76274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22591e+04   -4.77281e+06    9.35989e+05   -3.83682e+06   -3.78883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.00787e+02   -4.25118e+01    5.16269e-06

           Step           Time
       12005000    24010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54167e+03    2.59282e+04    1.76762e+04    1.68026e+03   -4.46543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13889e+03    1.49081e+05    8.00118e+05   -4.43820e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20383e+04   -4.77790e+06    9.37255e+05   -3.84064e+06   -3.78885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.01194e+02    3.25620e+01    5.09237e-06

           Step           Time
       12010000    24020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60835e+03    2.56077e+04    1.79022e+04    1.73069e+03   -4.47176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94540e+03    1.50021e+05    7.93784e+05   -4.43513e+04   -5.76570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23959e+04   -4.77553e+06    9.32610e+05   -3.84292e+06   -3.78875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11640e+02   -2.00917e+02   -7.37784e+01    5.12160e-06

           Step           Time
       12015000    24030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48324e+03    2.63442e+04    1.76850e+04    1.60224e+03   -4.38469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17276e+03    1.50190e+05    7.96794e+05   -4.44565e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19614e+04   -4.77687e+06    9.38633e+05   -3.83823e+06   -3.78874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.01869e+02    2.37353e+01    5.04615e-06

           Step           Time
       12020000    24040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52441e+03    2.58072e+04    1.75990e+04    1.47635e+03   -4.47968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27870e+03    1.50642e+05    7.98859e+05   -4.43369e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20762e+04   -4.77674e+06    9.37648e+05   -3.83909e+06   -3.78872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.00786e+02    1.20308e+01    5.14820e-06

           Step           Time
       12025000    24050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49902e+03    2.60172e+04    1.77883e+04    1.65373e+03   -4.33201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21249e+03    1.50014e+05    8.00330e+05   -4.44405e+04   -5.77694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20426e+04   -4.78015e+06    9.37441e+05   -3.84271e+06   -3.78862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.01725e+02    4.09474e+01    5.12695e-06

Writing checkpoint, step 12025300 at Sun Mar 24 18:51:56 2024


           Step           Time
       12030000    24060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46948e+03    2.58817e+04    1.79576e+04    1.51575e+03   -4.44252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10704e+03    1.50076e+05    7.94390e+05   -4.44122e+04   -5.77188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18505e+04   -4.78149e+06    9.35003e+05   -3.84649e+06   -3.78863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.01467e+02   -5.99920e+01    5.19518e-06

           Step           Time
       12035000    24070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30277e+03    2.56797e+04    1.78478e+04    1.55067e+03   -4.21378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17981e+03    1.50356e+05    7.95758e+05   -4.44289e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19672e+04   -4.77797e+06    9.36416e+05   -3.84156e+06   -3.78865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.01619e+02    2.29383e+01    5.10451e-06

           Step           Time
       12040000    24080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37001e+03    2.63785e+04    1.79588e+04    1.58574e+03   -4.43406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13912e+03    1.50420e+05    7.98878e+05   -4.44766e+04   -5.77686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19773e+04   -4.78106e+06    9.39324e+05   -3.84174e+06   -3.78859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.02052e+02    3.69811e+01    5.02897e-06

           Step           Time
       12045000    24090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75473e+03    2.65329e+04    1.78002e+04    1.66291e+03   -4.44418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95973e+03    1.49716e+05    7.91266e+05   -4.44328e+04   -5.76653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22349e+04   -4.77848e+06    9.36890e+05   -3.84159e+06   -3.78852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.01655e+02   -1.03333e+02    5.02881e-06

           Step           Time
       12050000    24100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48747e+03    2.62768e+04    1.77052e+04    1.63864e+03   -4.44240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13354e+03    1.50337e+05    7.94222e+05   -4.43147e+04   -5.76560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20752e+04   -4.77448e+06    9.35296e+05   -3.83919e+06   -3.78853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.00586e+02   -4.04537e+01    5.11845e-06

           Step           Time
       12055000    24110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31163e+03    2.56721e+04    1.76600e+04    1.55895e+03   -4.37586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18886e+03    1.50049e+05    7.96300e+05   -4.43897e+04   -5.77046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21707e+04   -4.77832e+06    9.35852e+05   -3.84246e+06   -3.78849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.01264e+02   -2.66754e+01    5.05417e-06

           Step           Time
       12060000    24120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47419e+03    2.56895e+04    1.78836e+04    1.54901e+03   -4.43739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02364e+03    1.50176e+05    7.96240e+05   -4.43651e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18317e+04   -4.77635e+06    9.33421e+05   -3.84293e+06   -3.78845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.01041e+02   -5.01918e+01    5.02628e-06

           Step           Time
       12065000    24130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60079e+03    2.58831e+04    1.76508e+04    1.61042e+03   -4.44567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15805e+03    1.50441e+05    7.93817e+05   -4.44014e+04   -5.76698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23266e+04   -4.77634e+06    9.37153e+05   -3.83919e+06   -3.78841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.01370e+02   -4.56141e+01    5.14249e-06

           Step           Time
       12070000    24140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66825e+03    2.62049e+04    1.78780e+04    1.69133e+03   -4.37692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08394e+03    1.49794e+05    7.98845e+05   -4.44498e+04   -5.77574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20293e+04   -4.78038e+06    9.38326e+05   -3.84205e+06   -3.78841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.01809e+02    4.15149e+01    5.13226e-06

           Step           Time
       12075000    24150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54057e+03    2.59801e+04    1.73171e+04    1.56201e+03   -4.26363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27688e+03    1.50313e+05    7.96110e+05   -4.44030e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22881e+04   -4.77609e+06    9.36030e+05   -3.84006e+06   -3.78836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.01385e+02   -1.52344e+01    5.23609e-06

           Step           Time
       12080000    24160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21352e+03    2.55858e+04    1.78343e+04    1.68650e+03   -4.52830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18692e+03    1.50904e+05    7.93229e+05   -4.42968e+04   -5.76506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22461e+04   -4.77500e+06    9.36555e+05   -3.83845e+06   -3.78834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.00424e+02   -5.91310e+01    5.01163e-06

           Step           Time
       12085000    24170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34578e+03    2.62974e+04    1.77013e+04    1.54500e+03   -4.42641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08831e+03    1.50831e+05    7.99599e+05   -4.44425e+04   -5.77250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22367e+04   -4.77573e+06    9.36174e+05   -3.83955e+06   -3.78827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.01742e+02    3.52917e+01    5.03051e-06

           Step           Time
       12090000    24180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51947e+03    2.64815e+04    1.76242e+04    1.62460e+03   -4.48177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17723e+03    1.50785e+05    7.97156e+05   -4.43751e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19655e+04   -4.77310e+06    9.37705e+05   -3.83540e+06   -3.78830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01132e+02    1.89379e+01    5.03356e-06

           Step           Time
       12095000    24190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61236e+03    2.66214e+04    1.77723e+04    1.63740e+03   -4.46847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07412e+03    1.50190e+05    7.94280e+05   -4.43845e+04   -5.76512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24343e+04   -4.77336e+06    9.36886e+05   -3.83647e+06   -3.78823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01216e+02   -1.86294e+01    5.11449e-06

           Step           Time
       12100000    24200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56068e+03    2.63352e+04    1.74415e+04    1.58126e+03   -4.32620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31074e+03    1.49828e+05    7.93005e+05   -4.44291e+04   -5.76359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18171e+04   -4.77446e+06    9.38520e+05   -3.83594e+06   -3.78822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.01621e+02   -1.78856e+01    5.35478e-06

           Step           Time
       12105000    24210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41006e+03    2.60807e+04    1.75294e+04    1.54905e+03   -4.27072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13593e+03    1.50015e+05    8.01787e+05   -4.45104e+04   -5.78128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22322e+04   -4.78332e+06    9.36765e+05   -3.84656e+06   -3.78817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.02359e+02    5.73350e+01    5.09728e-06

           Step           Time
       12110000    24220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44786e+03    2.60610e+04    1.78613e+04    1.56739e+03   -4.59480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30961e+03    1.50183e+05    7.95371e+05   -4.44097e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26040e+04   -4.77812e+06    9.35163e+05   -3.84296e+06   -3.78815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.01445e+02    1.41903e+01    5.09887e-06

           Step           Time
       12115000    24230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72192e+03    2.64779e+04    1.75539e+04    1.73759e+03   -4.42441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10789e+03    1.50088e+05    7.94954e+05   -4.44032e+04   -5.76832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21125e+04   -4.77640e+06    9.40842e+05   -3.83556e+06   -3.78815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14390e+02   -2.01386e+02   -2.14540e+01    5.12974e-06

           Step           Time
       12120000    24240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63170e+03    2.56040e+04    1.79499e+04    1.60657e+03   -4.50767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13766e+03    1.49895e+05    7.98308e+05   -4.44105e+04   -5.77041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24024e+04   -4.77580e+06    9.33993e+05   -3.84180e+06   -3.78805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.01452e+02   -6.67921e+00    5.08847e-06

           Step           Time
       12125000    24250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20915e+03    2.58855e+04    1.76117e+04    1.53828e+03   -4.33453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19175e+03    1.50137e+05    7.96130e+05   -4.43599e+04   -5.76637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24339e+04   -4.77393e+06    9.35846e+05   -3.83808e+06   -3.78812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.00994e+02    2.00537e+00    5.10967e-06

           Step           Time
       12130000    24260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53053e+03    2.59773e+04    1.77342e+04    1.56777e+03   -4.29826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16471e+03    1.50064e+05    7.92917e+05   -4.43856e+04   -5.76491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20271e+04   -4.77561e+06    9.34528e+05   -3.84108e+06   -3.78807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.01227e+02   -3.79819e+01    5.09993e-06

           Step           Time
       12135000    24270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52707e+03    2.59017e+04    1.76372e+04    1.65937e+03   -4.49248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08138e+03    1.50072e+05    7.97023e+05   -4.43748e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19157e+04   -4.77619e+06    9.35828e+05   -3.84036e+06   -3.78805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01129e+02    3.75208e+00    5.08635e-06

           Step           Time
       12140000    24280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66322e+03    2.62233e+04    1.76680e+04    1.53174e+03   -4.40333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10767e+03    1.49823e+05    8.00204e+05   -4.44250e+04   -5.77467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22514e+04   -4.77803e+06    9.34975e+05   -3.84305e+06   -3.78799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.01584e+02    2.32184e+01    5.31018e-06

           Step           Time
       12145000    24290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38097e+03    2.62180e+04    1.77308e+04    1.56431e+03   -4.43348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15975e+03    1.49299e+05    7.93245e+05   -4.44149e+04   -5.76956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23319e+04   -4.78048e+06    9.35098e+05   -3.84538e+06   -3.78805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.01492e+02   -7.38701e+01    5.19980e-06

           Step           Time
       12150000    24300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77510e+03    2.61146e+04    1.78293e+04    1.63666e+03   -4.54842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04997e+03    1.49620e+05    7.97020e+05   -4.43892e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21448e+04   -4.77621e+06    9.38725e+05   -3.83749e+06   -3.78799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.01259e+02    6.12631e+00    5.02240e-06

           Step           Time
       12155000    24310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07892e+03    2.58981e+04    1.77365e+04    1.65732e+03   -4.40743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25609e+03    1.49977e+05    7.92132e+05   -4.44032e+04   -5.76459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21786e+04   -4.77649e+06    9.36826e+05   -3.83966e+06   -3.78804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.01387e+02   -5.65813e+01    5.36540e-06

           Step           Time
       12160000    24320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49752e+03    2.60756e+04    1.76839e+04    1.61607e+03   -4.49703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00672e+03    1.49636e+05    7.94651e+05   -4.43777e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24630e+04   -4.77771e+06    9.33930e+05   -3.84378e+06   -3.78793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.01156e+02   -7.65870e+01    5.01143e-06

           Step           Time
       12165000    24330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48606e+03    2.63250e+04    1.77431e+04    1.60974e+03   -4.40820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19235e+03    1.50153e+05    7.95549e+05   -4.43976e+04   -5.76591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24345e+04   -4.77322e+06    9.36144e+05   -3.83707e+06   -3.78788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.01336e+02   -1.14610e+01    5.16050e-06

           Step           Time
       12170000    24340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46022e+03    2.59956e+04    1.74226e+04    1.48885e+03   -4.34117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07817e+03    1.50859e+05    7.97990e+05   -4.44290e+04   -5.77311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21331e+04   -4.77846e+06    9.35841e+05   -3.84261e+06   -3.78783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01620e+02    2.42096e+01    5.15417e-06

           Step           Time
       12175000    24350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72789e+03    2.64560e+04    1.75571e+04    1.57116e+03   -4.30498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97811e+03    1.49820e+05    7.95460e+05   -4.43980e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21461e+04   -4.77505e+06    9.38342e+05   -3.83671e+06   -3.78784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.01339e+02   -2.54385e+01    5.24040e-06

           Step           Time
       12180000    24360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75063e+03    2.57845e+04    1.77013e+04    1.61734e+03   -4.38997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16050e+03    1.50298e+05    7.93563e+05   -4.44116e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25025e+04   -4.77578e+06    9.36750e+05   -3.83903e+06   -3.78782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01462e+02   -1.89247e+01    5.30046e-06

           Step           Time
       12185000    24370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48773e+03    2.60238e+04    1.75747e+04    1.67013e+03   -4.30214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11369e+03    1.50322e+05    7.96833e+05   -4.43761e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24534e+04   -4.77616e+06    9.34764e+05   -3.84139e+06   -3.78776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.01141e+02   -2.94359e+01    5.08137e-06

           Step           Time
       12190000    24380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23417e+03    2.61946e+04    1.76483e+04    1.55057e+03   -4.49278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97808e+03    1.49915e+05    7.97040e+05   -4.44203e+04   -5.76929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22238e+04   -4.77642e+06    9.36720e+05   -3.83970e+06   -3.78778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.01541e+02    2.32614e+01    5.20927e-06

           Step           Time
       12195000    24390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58730e+03    2.60618e+04    1.74421e+04    1.67074e+03   -4.38570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13298e+03    1.50106e+05    7.95247e+05   -4.43862e+04   -5.76738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22987e+04   -4.77560e+06    9.36290e+05   -3.83931e+06   -3.78773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.01232e+02   -1.68980e+01    5.13197e-06

           Step           Time
       12200000    24400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15347e+03    2.59512e+04    1.76337e+04    1.65236e+03   -4.49436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13271e+03    1.50601e+05    7.95754e+05   -4.44094e+04   -5.76475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77261e+06    9.34410e+05   -3.83820e+06   -3.78774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.01442e+02    4.11488e+01    5.16201e-06

           Step           Time
       12205000    24410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69956e+03    2.56296e+04    1.76588e+04    1.63192e+03   -4.45208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01943e+03    1.50384e+05    7.99248e+05   -4.44220e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23681e+04   -4.77823e+06    9.36996e+05   -3.84124e+06   -3.78773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.01556e+02    5.79422e+00    5.19075e-06

           Step           Time
       12210000    24420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56728e+03    2.59153e+04    1.75460e+04    1.64818e+03   -4.36262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13588e+03    1.50777e+05    7.95377e+05   -4.44436e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20907e+04   -4.77993e+06    9.37874e+05   -3.84205e+06   -3.78769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.01753e+02   -3.22524e+01    5.18756e-06

Writing checkpoint, step 12214600 at Sun Mar 24 19:06:56 2024


           Step           Time
       12215000    24430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37993e+03    2.59314e+04    1.75327e+04    1.63264e+03   -4.40257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14436e+03    1.50687e+05    7.95748e+05   -4.43486e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24820e+04   -4.77476e+06    9.33958e+05   -3.84080e+06   -3.78766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.00892e+02   -1.81611e+01    5.12020e-06

           Step           Time
       12220000    24440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61787e+03    2.61719e+04    1.78110e+04    1.61911e+03   -4.37098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23332e+03    1.50881e+05    7.95085e+05   -4.43691e+04   -5.76453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24543e+04   -4.77139e+06    9.37765e+05   -3.83363e+06   -3.78762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.01077e+02   -7.67174e+00    5.19382e-06

           Step           Time
       12225000    24450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08089e+03    2.62840e+04    1.76432e+04    1.66221e+03   -4.43524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22831e+03    1.50125e+05    7.95807e+05   -4.44327e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24608e+04   -4.77732e+06    9.34883e+05   -3.84244e+06   -3.78762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.01653e+02   -1.60311e+01    5.17968e-06

           Step           Time
       12230000    24460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56341e+03    2.61484e+04    1.75090e+04    1.61165e+03   -4.39310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00036e+03    1.50299e+05    7.96574e+05   -4.43986e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25294e+04   -4.77856e+06    9.36993e+05   -3.84156e+06   -3.78758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01344e+02   -2.76327e+01    5.26584e-06

           Step           Time
       12235000    24470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54964e+03    2.56706e+04    1.76305e+04    1.64919e+03   -4.41372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18921e+03    1.50007e+05    7.99380e+05   -4.44130e+04   -5.77569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24529e+04   -4.77999e+06    9.35801e+05   -3.84419e+06   -3.78760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.01475e+02    3.47057e+01    5.16265e-06

           Step           Time
       12240000    24480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34366e+03    2.64043e+04    1.77269e+04    1.65785e+03   -4.47898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21535e+03    1.49902e+05    7.98282e+05   -4.44545e+04   -5.77124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22267e+04   -4.77642e+06    9.36367e+05   -3.84005e+06   -3.78753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01851e+02    5.97603e+01    5.29454e-06

           Step           Time
       12245000    24490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42429e+03    2.58960e+04    1.74855e+04    1.68244e+03   -4.38321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19550e+03    1.50262e+05    7.97711e+05   -4.43706e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20925e+04   -4.77464e+06    9.38914e+05   -3.83573e+06   -3.78758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13746e+02   -2.01091e+02    3.18029e+01    5.13706e-06

           Step           Time
       12250000    24500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62494e+03    2.62184e+04    1.75596e+04    1.51579e+03   -4.40903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99547e+03    1.49798e+05    7.95455e+05   -4.44281e+04   -5.77114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20203e+04   -4.77978e+06    9.34902e+05   -3.84488e+06   -3.78751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.01612e+02   -3.81523e+01    5.14124e-06

           Step           Time
       12255000    24510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46891e+03    2.65664e+04    1.75357e+04    1.66452e+03   -4.22610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15403e+03    1.49998e+05    7.92508e+05   -4.43703e+04   -5.76325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22785e+04   -4.77368e+06    9.35660e+05   -3.83802e+06   -3.78747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.01088e+02   -5.37418e+01    5.24302e-06

           Step           Time
       12260000    24520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45347e+03    2.64355e+04    1.77294e+04    1.56731e+03   -4.36339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18248e+03    1.50624e+05    7.93176e+05   -4.44487e+04   -5.76734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21550e+04   -4.77683e+06    9.37167e+05   -3.83966e+06   -3.78747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.01799e+02   -1.86611e+01    5.11156e-06

           Step           Time
       12265000    24530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54797e+03    2.64218e+04    1.74685e+04    1.53328e+03   -4.36620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06786e+03    1.50571e+05    7.99444e+05   -4.44389e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21542e+04   -4.77684e+06    9.38614e+05   -3.83823e+06   -3.78752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.01709e+02    4.86458e+01    5.22623e-06

           Step           Time
       12270000    24540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63299e+03    2.59036e+04    1.76217e+04    1.58607e+03   -4.29462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10962e+03    1.50431e+05    7.93117e+05   -4.44373e+04   -5.77070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22718e+04   -4.78076e+06    9.34696e+05   -3.84606e+06   -3.78740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.01696e+02   -3.19829e+01    5.11271e-06

           Step           Time
       12275000    24550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39020e+03    2.60933e+04    1.77179e+04    1.61421e+03   -4.41806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18472e+03    1.50816e+05    8.01288e+05   -4.44195e+04   -5.77794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19984e+04   -4.77967e+06    9.35824e+05   -3.84385e+06   -3.78746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.01534e+02    5.90204e+01    5.18874e-06

           Step           Time
       12280000    24560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45969e+03    2.60662e+04    1.76992e+04    1.60078e+03   -4.32653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14041e+03    1.50593e+05    7.94748e+05   -4.44154e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24214e+04   -4.77646e+06    9.35203e+05   -3.84126e+06   -3.78741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.01497e+02   -2.22369e+01    5.14338e-06

           Step           Time
       12285000    24570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29494e+03    2.58909e+04    1.78457e+04    1.61046e+03   -4.38090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98327e+03    1.50317e+05    7.99554e+05   -4.43821e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23709e+04   -4.77591e+06    9.36269e+05   -3.83965e+06   -3.78737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.01195e+02    4.37240e+01    5.09386e-06

           Step           Time
       12290000    24580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36897e+03    2.65056e+04    1.76211e+04    1.61312e+03   -4.40097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24725e+03    1.50583e+05    7.91185e+05   -4.44102e+04   -5.76325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20297e+04   -4.77491e+06    9.37326e+05   -3.83758e+06   -3.78730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01450e+02   -2.75941e+01    5.11050e-06

           Step           Time
       12295000    24590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15317e+03    2.58505e+04    1.76630e+04    1.55810e+03   -4.41325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12952e+03    1.51017e+05    7.95290e+05   -4.44303e+04   -5.77551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22981e+04   -4.78339e+06    9.35620e+05   -3.84777e+06   -3.78732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01632e+02   -5.11061e+01    5.18548e-06

           Step           Time
       12300000    24600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66108e+03    2.59657e+04    1.76998e+04    1.67571e+03   -4.36140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91463e+03    1.50692e+05    7.90973e+05   -4.44015e+04   -5.76540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20428e+04   -4.77754e+06    9.38707e+05   -3.83883e+06   -3.78737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.01370e+02   -1.40661e+02    5.11406e-06

           Step           Time
       12305000    24610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32094e+03    2.60028e+04    1.76939e+04    1.58523e+03   -4.41600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26694e+03    1.50560e+05    7.98527e+05   -4.44629e+04   -5.77195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20857e+04   -4.77679e+06    9.38121e+05   -3.83866e+06   -3.78732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.01927e+02    1.00891e+02    5.13509e-06

           Step           Time
       12310000    24620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57101e+03    2.63878e+04    1.76795e+04    1.73074e+03   -4.49777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07756e+03    1.50909e+05    7.97482e+05   -4.44061e+04   -5.77209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23943e+04   -4.77676e+06    9.38196e+05   -3.83856e+06   -3.78729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.01412e+02    1.46528e+01    5.17982e-06

           Step           Time
       12315000    24630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36827e+03    2.58917e+04    1.75955e+04    1.64819e+03   -4.45500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05300e+03    1.50786e+05    7.96783e+05   -4.43885e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23769e+04   -4.77683e+06    9.38575e+05   -3.83825e+06   -3.78726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.01253e+02   -2.86797e+00    5.14463e-06

           Step           Time
       12320000    24640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63171e+03    2.58620e+04    1.76853e+04    1.55372e+03   -4.35590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10940e+03    1.50870e+05    7.96020e+05   -4.44303e+04   -5.77109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21194e+04   -4.77802e+06    9.39594e+05   -3.83843e+06   -3.78729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13973e+02   -2.01632e+02    8.67274e+00    5.17522e-06

           Step           Time
       12325000    24650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40410e+03    2.59422e+04    1.75929e+04    1.59260e+03   -4.44867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15997e+03    1.51040e+05    7.97375e+05   -4.44100e+04   -5.77537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23203e+04   -4.78080e+06    9.35600e+05   -3.84520e+06   -3.78729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.01448e+02   -1.56942e+01    5.06548e-06

           Step           Time
       12330000    24660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66486e+03    2.59734e+04    1.76408e+04    1.60608e+03   -4.37527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25558e+03    1.50633e+05    7.99845e+05   -4.44108e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22164e+04   -4.77504e+06    9.34678e+05   -3.84036e+06   -3.78711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.01455e+02    6.69936e+01    5.11200e-06

           Step           Time
       12335000    24670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60179e+03    2.59497e+04    1.76180e+04    1.64210e+03   -4.41614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17518e+03    1.50748e+05    7.99913e+05   -4.44059e+04   -5.77523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22354e+04   -4.77817e+06    9.38571e+05   -3.83960e+06   -3.78715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.01410e+02    6.66621e+01    5.15981e-06

           Step           Time
       12340000    24680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44660e+03    2.56277e+04    1.77079e+04    1.53697e+03   -4.33585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22895e+03    1.50793e+05    7.99146e+05   -4.43985e+04   -5.77655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22426e+04   -4.78055e+06    9.36118e+05   -3.84443e+06   -3.78717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01343e+02    3.75831e+01    5.12898e-06

           Step           Time
       12345000    24690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43005e+03    2.62537e+04    1.76057e+04    1.57386e+03   -4.43312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12031e+03    1.51177e+05    7.97442e+05   -4.44984e+04   -5.77409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24687e+04   -4.77895e+06    9.39108e+05   -3.83984e+06   -3.78712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.02250e+02    4.66422e+01    5.19849e-06

           Step           Time
       12350000    24700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74229e+03    2.60921e+04    1.76644e+04    1.62266e+03   -4.37952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05211e+03    1.50953e+05    7.97346e+05   -4.44463e+04   -5.77639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19337e+04   -4.78181e+06    9.35245e+05   -3.84656e+06   -3.78707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.01777e+02   -2.03964e+01    5.11844e-06

           Step           Time
       12355000    24710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41239e+03    2.57248e+04    1.75354e+04    1.70092e+03   -4.40401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23088e+03    1.51052e+05    7.95154e+05   -4.44046e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20770e+04   -4.77690e+06    9.38945e+05   -3.83796e+06   -3.78708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.01399e+02   -7.65782e+00    5.21885e-06

           Step           Time
       12360000    24720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25852e+03    2.59446e+04    1.79937e+04    1.58710e+03   -4.50721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27906e+03    1.50429e+05    7.92124e+05   -4.44139e+04   -5.76564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21062e+04   -4.77684e+06    9.37367e+05   -3.83948e+06   -3.78711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.01483e+02   -3.77159e+01    5.36179e-06

           Step           Time
       12365000    24730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32869e+03    2.63284e+04    1.77364e+04    1.51231e+03   -4.57698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20792e+03    1.50888e+05    7.98281e+05   -4.44252e+04   -5.77458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21907e+04   -4.77911e+06    9.34612e+05   -3.84450e+06   -3.78701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12309e+02   -2.01586e+02    2.08491e+01    5.12422e-06

           Step           Time
       12370000    24740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30066e+03    2.59068e+04    1.76901e+04    1.54329e+03   -4.33451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20909e+03    1.50771e+05    7.96792e+05   -4.44225e+04   -5.76969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20152e+04   -4.77622e+06    9.36089e+05   -3.84013e+06   -3.78703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01561e+02    4.39413e+01    5.15302e-06

           Step           Time
       12375000    24750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67548e+03    2.59999e+04    1.76392e+04    1.66111e+03   -4.32329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22241e+03    1.50468e+05    7.99493e+05   -4.44252e+04   -5.77523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20236e+04   -4.77880e+06    9.39705e+05   -3.83910e+06   -3.78700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14010e+02   -2.01586e+02    2.16138e+01    5.11906e-06

           Step           Time
       12380000    24760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59602e+03    2.61387e+04    1.77906e+04    1.67187e+03   -4.45042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20760e+03    1.50614e+05    7.91933e+05   -4.43868e+04   -5.76297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20346e+04   -4.77382e+06    9.37324e+05   -3.83650e+06   -3.78698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01237e+02   -3.60421e+01    5.19499e-06

           Step           Time
       12385000    24770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28909e+03    2.64826e+04    1.75567e+04    1.52207e+03   -4.41335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15987e+03    1.50538e+05    7.97250e+05   -4.44051e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21811e+04   -4.77200e+06    9.36882e+05   -3.83512e+06   -3.78690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.01404e+02    4.41207e+01    5.25254e-06

           Step           Time
       12390000    24780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19275e+03    2.59754e+04    1.74754e+04    1.49330e+03   -4.37583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96111e+03    1.50974e+05    7.93416e+05   -4.44248e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21586e+04   -4.77860e+06    9.33804e+05   -3.84479e+06   -3.78693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.01582e+02   -4.17641e+01    5.22269e-06

           Step           Time
       12395000    24790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46355e+03    2.60949e+04    1.76808e+04    1.65711e+03   -4.35533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16362e+03    1.50066e+05    7.93862e+05   -4.43924e+04   -5.76669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20747e+04   -4.77638e+06    9.39369e+05   -3.83701e+06   -3.78690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.01288e+02   -4.92112e+01    5.22727e-06

           Step           Time
       12400000    24800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53237e+03    2.59259e+04    1.75383e+04    1.48666e+03   -4.27654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13331e+03    1.50670e+05    7.94895e+05   -4.44016e+04   -5.77027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21830e+04   -4.77859e+06    9.36516e+05   -3.84207e+06   -3.78691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.01372e+02   -2.22785e+01    5.19774e-06

Writing checkpoint, step 12400300 at Sun Mar 24 19:21:56 2024


           Step           Time
       12405000    24810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41209e+03    2.59542e+04    1.78355e+04    1.69351e+03   -4.45218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14242e+03    1.50510e+05    7.96047e+05   -4.44581e+04   -5.76877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19190e+04   -4.77617e+06    9.36986e+05   -3.83918e+06   -3.78685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.01884e+02    1.68632e+01    5.34804e-06

           Step           Time
       12410000    24820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63212e+03    2.60977e+04    1.76135e+04    1.48040e+03   -4.33890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92428e+03    1.50922e+05    7.98944e+05   -4.43654e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21571e+04   -4.77431e+06    9.37812e+05   -3.83650e+06   -3.78680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.01044e+02   -1.04716e+01    5.19966e-06

           Step           Time
       12415000    24830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14873e+03    2.61457e+04    1.79636e+04    1.53788e+03   -4.37263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23604e+03    1.50751e+05    7.99463e+05   -4.44204e+04   -5.77537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20999e+04   -4.77882e+06    9.36034e+05   -3.84278e+06   -3.78679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.01542e+02    6.40803e+01    5.18738e-06

           Step           Time
       12420000    24840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27671e+03    2.59757e+04    1.76354e+04    1.64715e+03   -4.27763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11908e+03    1.50914e+05    7.97768e+05   -4.43946e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24010e+04   -4.77712e+06    9.35347e+05   -3.84177e+06   -3.78678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.01309e+02    1.35445e+01    5.29239e-06

           Step           Time
       12425000    24850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60250e+03    2.59873e+04    1.76934e+04    1.67529e+03   -4.37352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06509e+03    1.50812e+05    7.97178e+05   -4.44174e+04   -5.77254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17707e+04   -4.77854e+06    9.39100e+05   -3.83944e+06   -3.78676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.01515e+02   -3.07396e+00    5.01299e-06

           Step           Time
       12430000    24860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51994e+03    2.58068e+04    1.76139e+04    1.56060e+03   -4.46430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08916e+03    1.51013e+05    7.97618e+05   -4.43851e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19946e+04   -4.78044e+06    9.38710e+05   -3.84172e+06   -3.78673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.01222e+02    7.72917e+00    5.15240e-06

           Step           Time
       12435000    24870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39034e+03    2.63058e+04    1.77868e+04    1.60101e+03   -4.36506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08251e+03    1.51164e+05    7.98908e+05   -4.44310e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23052e+04   -4.77660e+06    9.34469e+05   -3.84213e+06   -3.78659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.01638e+02    4.72301e+01    5.16217e-06

           Step           Time
       12440000    24880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52357e+03    2.64300e+04    1.74437e+04    1.58496e+03   -4.27886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06706e+03    1.50264e+05    7.94422e+05   -4.43891e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22034e+04   -4.78021e+06    9.35328e+05   -3.84488e+06   -3.78667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.01258e+02   -5.89692e+01    5.02074e-06

           Step           Time
       12445000    24890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79883e+03    2.59975e+04    1.76953e+04    1.57958e+03   -4.31473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15231e+03    1.50390e+05    7.95633e+05   -4.44303e+04   -5.76777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21459e+04   -4.77512e+06    9.38545e+05   -3.83658e+06   -3.78665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.01631e+02   -3.08685e-02    5.23402e-06

           Step           Time
       12450000    24900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26107e+03    2.62223e+04    1.76011e+04    1.54147e+03   -4.45261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08261e+03    1.50648e+05    7.95604e+05   -4.43650e+04   -5.77057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22664e+04   -4.77816e+06    9.36984e+05   -3.84117e+06   -3.78666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.01040e+02   -5.72565e+01    5.26255e-06

           Step           Time
       12455000    24910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60812e+03    2.59667e+04    1.74811e+04    1.54921e+03   -4.38466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05667e+03    1.50672e+05    7.97738e+05   -4.44024e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21144e+04   -4.77660e+06    9.33506e+05   -3.84309e+06   -3.78658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11939e+02   -2.01379e+02    1.89136e+00    5.07007e-06

           Step           Time
       12460000    24920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82797e+03    2.62056e+04    1.74011e+04    1.58092e+03   -4.28253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06206e+03    1.50408e+05    7.93022e+05   -4.44025e+04   -5.76555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21028e+04   -4.77562e+06    9.37212e+05   -3.83841e+06   -3.78659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.01380e+02   -7.68726e+01    5.31287e-06

           Step           Time
       12465000    24930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31607e+03    2.59286e+04    1.77534e+04    1.59617e+03   -4.42962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15905e+03    1.50640e+05    7.94485e+05   -4.44283e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25303e+04   -4.77770e+06    9.35112e+05   -3.84259e+06   -3.78654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.01614e+02   -2.11750e+01    5.24414e-06

           Step           Time
       12470000    24940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52595e+03    2.54645e+04    1.77827e+04    1.57267e+03   -4.26682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21343e+03    1.50715e+05    7.94583e+05   -4.44392e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22444e+04   -4.77476e+06    9.35086e+05   -3.83967e+06   -3.78655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.01713e+02    1.05211e+01    5.24895e-06

           Step           Time
       12475000    24950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44233e+03    2.63036e+04    1.76141e+04    1.52411e+03   -4.33630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16978e+03    1.51049e+05    7.94534e+05   -4.44433e+04   -5.76623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23435e+04   -4.77403e+06    9.39105e+05   -3.83493e+06   -3.78646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.01749e+02    1.67059e+01    5.19445e-06

           Step           Time
       12480000    24960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56506e+03    2.56990e+04    1.76092e+04    1.56593e+03   -4.27774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10237e+03    1.51049e+05    8.00097e+05   -4.44402e+04   -5.77705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20815e+04   -4.77999e+06    9.35659e+05   -3.84434e+06   -3.78637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.01722e+02    5.11446e+01    5.11299e-06

           Step           Time
       12485000    24970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52538e+03    2.59324e+04    1.76824e+04    1.72177e+03   -4.25875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18778e+03    1.50356e+05    7.97253e+05   -4.44262e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21482e+04   -4.77769e+06    9.37942e+05   -3.83975e+06   -3.78640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.01595e+02   -2.01607e+00    5.20616e-06

           Step           Time
       12490000    24980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69164e+03    2.59651e+04    1.75385e+04    1.61742e+03   -4.34524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21266e+03    1.50357e+05    7.94804e+05   -4.43128e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21568e+04   -4.77360e+06    9.36512e+05   -3.83709e+06   -3.78636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.00568e+02   -4.57966e+01    5.22685e-06

           Step           Time
       12495000    24990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26906e+03    2.58575e+04    1.76052e+04    1.59300e+03   -4.43535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13295e+03    1.50434e+05    8.01921e+05   -4.44343e+04   -5.77696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22484e+04   -4.77877e+06    9.35074e+05   -3.84370e+06   -3.78631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.01668e+02    8.19600e+01    5.09052e-06

           Step           Time
       12500000    25000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19937e+03    2.58827e+04    1.76959e+04    1.50054e+03   -4.40030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21701e+03    1.51326e+05    7.99037e+05   -4.43953e+04   -5.77730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22704e+04   -4.78096e+06    9.36302e+05   -3.84466e+06   -3.78630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.01314e+02    2.43062e+01    5.02972e-06

           Step           Time
       12505000    25010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49533e+03    2.56303e+04    1.76584e+04    1.59785e+03   -4.40656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13016e+03    1.50918e+05    7.98701e+05   -4.44225e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18394e+04   -4.77872e+06    9.35616e+05   -3.84310e+06   -3.78631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.01561e+02    2.94944e+01    5.11694e-06

           Step           Time
       12510000    25020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42325e+03    2.62627e+04    1.77147e+04    1.58819e+03   -4.49052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08294e+03    1.51171e+05    7.97852e+05   -4.43974e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23286e+04   -4.77706e+06    9.40334e+05   -3.83672e+06   -3.78619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14221e+02   -2.01334e+02    8.96674e+00    5.04337e-06

           Step           Time
       12515000    25030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67874e+03    2.62702e+04    1.77021e+04    1.53584e+03   -4.34669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22652e+03    1.50723e+05    7.94483e+05   -4.43892e+04   -5.76524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20080e+04   -4.77335e+06    9.36974e+05   -3.83637e+06   -3.78619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.01260e+02    7.00348e-01    5.25405e-06

           Step           Time
       12520000    25040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40258e+03    2.61778e+04    1.74768e+04    1.62039e+03   -4.28778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03989e+03    1.50420e+05    7.97741e+05   -4.44524e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19788e+04   -4.77969e+06    9.35890e+05   -3.84380e+06   -3.78615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.01833e+02   -2.29537e+01    5.07978e-06

           Step           Time
       12525000    25050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49651e+03    2.63320e+04    1.75752e+04    1.70381e+03   -4.50284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17045e+03    1.50572e+05    7.99010e+05   -4.44243e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18657e+04   -4.77766e+06    9.37669e+05   -3.83999e+06   -3.78611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01577e+02    4.01519e+01    5.00109e-06

           Step           Time
       12530000    25060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29377e+03    2.61537e+04    1.76295e+04    1.57937e+03   -4.44700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15504e+03    1.50684e+05    7.90650e+05   -4.44021e+04   -5.76446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21719e+04   -4.77700e+06    9.37818e+05   -3.83918e+06   -3.78616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.01376e+02   -8.61538e+01    5.25662e-06

           Step           Time
       12535000    25070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29400e+03    2.55944e+04    1.78029e+04    1.54154e+03   -4.48177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12204e+03    1.50619e+05    7.99894e+05   -4.43911e+04   -5.77424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23534e+04   -4.77789e+06    9.33868e+05   -3.84402e+06   -3.78610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.01277e+02    4.63995e+01    5.14833e-06

           Step           Time
       12540000    25080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52278e+03    2.57173e+04    1.77889e+04    1.67728e+03   -4.38048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35166e+03    1.50683e+05    7.98112e+05   -4.44512e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19513e+04   -4.77649e+06    9.37364e+05   -3.83913e+06   -3.78605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.01821e+02    6.14245e+01    5.10351e-06

           Step           Time
       12545000    25090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31313e+03    2.57691e+04    1.78512e+04    1.51497e+03   -4.45525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10377e+03    1.51011e+05    7.93740e+05   -4.43994e+04   -5.76781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23754e+04   -4.77699e+06    9.34940e+05   -3.84205e+06   -3.78601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.01352e+02   -4.45395e+01    5.02952e-06

           Step           Time
       12550000    25100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60955e+03    2.61812e+04    1.79171e+04    1.52522e+03   -4.36817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10226e+03    1.50358e+05    7.97567e+05   -4.44228e+04   -5.76968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20236e+04   -4.77519e+06    9.37502e+05   -3.83769e+06   -3.78603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.01564e+02    7.77217e+00    5.04002e-06

           Step           Time
       12555000    25110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42235e+03    2.58239e+04    1.76003e+04    1.62875e+03   -4.26392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13249e+03    1.50478e+05    8.00469e+05   -4.44237e+04   -5.77462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21789e+04   -4.77757e+06    9.35014e+05   -3.84256e+06   -3.78599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.01572e+02    4.43749e+01    5.16727e-06

           Step           Time
       12560000    25120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35980e+03    2.63652e+04    1.77334e+04    1.61020e+03   -4.29497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00458e+03    1.50208e+05    7.98225e+05   -4.43621e+04   -5.77283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23499e+04   -4.77763e+06    9.36662e+05   -3.84097e+06   -3.78596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.01014e+02   -8.60170e+00    5.14656e-06

           Step           Time
       12565000    25130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42138e+03    2.59021e+04    1.76174e+04    1.58100e+03   -4.38864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12618e+03    1.50763e+05    7.99240e+05   -4.44236e+04   -5.77711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20437e+04   -4.78122e+06    9.36688e+05   -3.84454e+06   -3.78595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01571e+02    1.32366e+01    5.16281e-06

           Step           Time
       12570000    25140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51488e+03    2.64257e+04    1.76282e+04    1.59064e+03   -4.39225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21786e+03    1.50701e+05    7.95268e+05   -4.43629e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21798e+04   -4.77468e+06    9.40918e+05   -3.83376e+06   -3.78596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14416e+02   -2.01021e+02   -3.71368e-01    5.22558e-06

           Step           Time
       12575000    25150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86056e+03    2.57197e+04    1.76156e+04    1.73217e+03   -4.44613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14431e+03    1.50284e+05    7.96982e+05   -4.43921e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18257e+04   -4.77503e+06    9.35631e+05   -3.83940e+06   -3.78589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.01286e+02    2.67374e+01    5.23879e-06

           Step           Time
       12580000    25160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53392e+03    2.58647e+04    1.77165e+04    1.63278e+03   -4.41332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24629e+03    1.50184e+05    7.97089e+05   -4.44115e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22960e+04   -4.77802e+06    9.36245e+05   -3.84178e+06   -3.78589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.01461e+02    1.10010e+01    5.13187e-06

           Step           Time
       12585000    25170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76921e+03    2.59787e+04    1.77112e+04    1.57861e+03   -4.47036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97736e+03    1.50305e+05    7.95339e+05   -4.43738e+04   -5.76439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22802e+04   -4.77230e+06    9.35164e+05   -3.83713e+06   -3.78579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.01120e+02   -6.96703e+00    5.30766e-06

Writing checkpoint, step 12589400 at Sun Mar 24 19:36:56 2024


           Step           Time
       12590000    25180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69725e+03    2.62771e+04    1.77921e+04    1.55958e+03   -4.34481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90379e+03    1.50543e+05    7.98612e+05   -4.44266e+04   -5.77488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21348e+04   -4.77913e+06    9.35317e+05   -3.84381e+06   -3.78578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.01598e+02   -3.47023e+00    5.06027e-06

           Step           Time
       12595000    25190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28356e+03    2.55819e+04    1.76696e+04    1.56653e+03   -4.42126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23231e+03    1.50684e+05    7.97944e+05   -4.44893e+04   -5.77196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22633e+04   -4.77765e+06    9.35101e+05   -3.84254e+06   -3.78576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.02167e+02    8.99867e+01    5.11597e-06

           Step           Time
       12600000    25200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49678e+03    2.59786e+04    1.77460e+04    1.62966e+03   -4.31188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33884e+03    1.50737e+05    7.91287e+05   -4.44292e+04   -5.76211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23111e+04   -4.77333e+06    9.36528e+05   -3.83680e+06   -3.78582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01622e+02   -6.18819e+01    5.18400e-06

           Step           Time
       12605000    25210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53197e+03    2.61824e+04    1.76927e+04    1.64022e+03   -4.44263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15605e+03    1.49954e+05    7.95034e+05   -4.44125e+04   -5.76573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20196e+04   -4.77437e+06    9.34235e+05   -3.84014e+06   -3.78585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.01471e+02   -4.64037e+00    5.12451e-06

           Step           Time
       12610000    25220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66863e+03    2.62377e+04    1.76123e+04    1.50227e+03   -4.43138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05595e+03    1.50013e+05    7.95448e+05   -4.44231e+04   -5.77022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22769e+04   -4.77826e+06    9.34788e+05   -3.84348e+06   -3.78576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.01566e+02   -3.78815e+01    5.25763e-06

           Step           Time
       12615000    25230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38357e+03    2.58339e+04    1.76809e+04    1.54444e+03   -4.39360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05254e+03    1.50333e+05    7.92917e+05   -4.43681e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22402e+04   -4.77813e+06    9.37407e+05   -3.84072e+06   -3.78579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.01068e+02   -9.69307e+01    5.13450e-06

           Step           Time
       12620000    25240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48860e+03    2.61629e+04    1.77287e+04    1.50169e+03   -4.44384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03203e+03    1.49917e+05    7.98540e+05   -4.45136e+04   -5.77595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20778e+04   -4.78146e+06    9.35183e+05   -3.84628e+06   -3.78576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.02387e+02    3.05564e+01    5.17395e-06

           Step           Time
       12625000    25250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53665e+03    2.54680e+04    1.76825e+04    1.65375e+03   -4.40291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10626e+03    1.50872e+05    7.98621e+05   -4.44121e+04   -5.77478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21529e+04   -4.77950e+06    9.34593e+05   -3.84491e+06   -3.78565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.01467e+02   -3.65076e+00    5.17698e-06

           Step           Time
       12630000    25260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30317e+03    2.60929e+04    1.76049e+04    1.63715e+03   -4.41202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08563e+03    1.50698e+05    8.00764e+05   -4.44379e+04   -5.77833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21739e+04   -4.78082e+06    9.34371e+05   -3.84645e+06   -3.78561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.01701e+02    5.86080e+01    5.06755e-06

           Step           Time
       12635000    25270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54424e+03    2.64184e+04    1.76563e+04    1.55530e+03   -4.34469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01662e+03    1.50833e+05    7.90428e+05   -4.43204e+04   -5.76019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24288e+04   -4.77197e+06    9.37664e+05   -3.83431e+06   -3.78562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.00637e+02   -1.28795e+02    5.17236e-06

           Step           Time
       12640000    25280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31444e+03    2.57942e+04    1.76529e+04    1.59948e+03   -4.36088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18001e+03    1.50296e+05    7.94989e+05   -4.44059e+04   -5.76809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20759e+04   -4.77695e+06    9.35923e+05   -3.84103e+06   -3.78563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01411e+02    4.93860e+00    5.14500e-06

           Step           Time
       12645000    25290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53146e+03    2.60104e+04    1.76900e+04    1.61735e+03   -4.51836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21242e+03    1.50697e+05    7.95280e+05   -4.43499e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21301e+04   -4.77638e+06    9.39298e+05   -3.83708e+06   -3.78555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.00904e+02   -3.43251e+01    5.12555e-06

           Step           Time
       12650000    25300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54078e+03    2.65709e+04    1.79158e+04    1.61070e+03   -4.40036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01193e+03    1.50468e+05    7.94045e+05   -4.44758e+04   -5.76857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21908e+04   -4.77709e+06    9.38877e+05   -3.83821e+06   -3.78550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.02044e+02   -2.33639e+01    5.04622e-06

           Step           Time
       12655000    25310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46277e+03    2.54638e+04    1.76873e+04    1.58646e+03   -4.38106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03179e+03    1.50581e+05    7.99980e+05   -4.44298e+04   -5.77461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21738e+04   -4.77845e+06    9.34891e+05   -3.84356e+06   -3.78549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.01627e+02    2.76936e+01    5.21299e-06

           Step           Time
       12660000    25320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55050e+03    2.59647e+04    1.75397e+04    1.64558e+03   -4.26720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06486e+03    1.50072e+05    8.01207e+05   -4.44383e+04   -5.77638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25578e+04   -4.77849e+06    9.39708e+05   -3.83878e+06   -3.78551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14011e+02   -2.01705e+02    7.60810e+01    5.06587e-06

           Step           Time
       12665000    25330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60673e+03    2.60034e+04    1.74419e+04    1.57937e+03   -4.38147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23405e+03    1.50463e+05    7.95413e+05   -4.43947e+04   -5.76963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23632e+04   -4.77730e+06    9.37398e+05   -3.83991e+06   -3.78544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01309e+02   -1.43244e+01    5.11370e-06

           Step           Time
       12670000    25340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20269e+03    2.61743e+04    1.76445e+04    1.55973e+03   -4.46025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09365e+03    1.50430e+05    7.98637e+05   -4.44124e+04   -5.77206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21208e+04   -4.77707e+06    9.35490e+05   -3.84158e+06   -3.78545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.01469e+02    2.98603e+01    5.08394e-06

           Step           Time
       12675000    25350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33068e+03    2.61767e+04    1.77081e+04    1.59885e+03   -4.33254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23972e+03    1.50900e+05    8.01654e+05   -4.45176e+04   -5.77559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24559e+04   -4.77637e+06    9.38822e+05   -3.83755e+06   -3.78542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.02424e+02    1.35408e+02    5.19434e-06

           Step           Time
       12680000    25360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47090e+03    2.60435e+04    1.77070e+04    1.45257e+03   -4.43148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06675e+03    1.50752e+05    7.96781e+05   -4.44093e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19528e+04   -4.77642e+06    9.37141e+05   -3.83928e+06   -3.78537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.01442e+02   -1.48113e+01    5.16990e-06

           Step           Time
       12685000    25370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71869e+03    2.57772e+04    1.77462e+04    1.64206e+03   -4.45077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01961e+03    1.50559e+05    7.92871e+05   -4.44136e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23538e+04   -4.77893e+06    9.35045e+05   -3.84389e+06   -3.78543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.01480e+02   -8.06194e+01    5.21291e-06

           Step           Time
       12690000    25380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47834e+03    2.56745e+04    1.78771e+04    1.60423e+03   -4.45771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00844e+03    1.50755e+05    7.97455e+05   -4.44104e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22827e+04   -4.77618e+06    9.35144e+05   -3.84103e+06   -3.78533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.01452e+02    3.59663e+00    5.21981e-06

           Step           Time
       12695000    25390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49530e+03    2.64042e+04    1.76524e+04    1.57493e+03   -4.31293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03462e+03    1.50309e+05    7.96101e+05   -4.44779e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22171e+04   -4.77956e+06    9.37105e+05   -3.84246e+06   -3.78527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.02063e+02    2.82643e+01    5.14092e-06

           Step           Time
       12700000    25400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36546e+03    2.61429e+04    1.77541e+04    1.61202e+03   -4.43726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01962e+03    1.50838e+05    7.91886e+05   -4.43935e+04   -5.76258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20545e+04   -4.77374e+06    9.35792e+05   -3.83795e+06   -3.78533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01298e+02   -6.73789e+01    5.14279e-06

           Step           Time
       12705000    25410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66354e+03    2.63702e+04    1.76073e+04    1.64448e+03   -4.33135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95148e+03    1.49676e+05    7.96745e+05   -4.44589e+04   -5.76783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22527e+04   -4.77471e+06    9.39680e+05   -3.83503e+06   -3.78522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.01891e+02    2.56599e+01    5.14636e-06

           Step           Time
       12710000    25420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42124e+03    2.62182e+04    1.76095e+04    1.64149e+03   -4.33785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20597e+03    1.50254e+05    7.95761e+05   -4.44618e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20599e+04   -4.77637e+06    9.36360e+05   -3.84001e+06   -3.78521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.01918e+02    2.63822e+01    5.04244e-06

           Step           Time
       12715000    25430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29139e+03    2.60794e+04    1.77007e+04    1.65554e+03   -4.49196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24194e+03    1.50150e+05    8.00448e+05   -4.44595e+04   -5.77612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20381e+04   -4.77947e+06    9.37006e+05   -3.84246e+06   -3.78522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.01896e+02    5.38799e+01    5.19652e-06

           Step           Time
       12720000    25440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36372e+03    2.61653e+04    1.76222e+04    1.55333e+03   -4.26092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14517e+03    1.50390e+05    7.90565e+05   -4.43931e+04   -5.75938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21045e+04   -4.77212e+06    9.36035e+05   -3.83609e+06   -3.78522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.01295e+02   -5.35874e+01    5.07628e-06

           Step           Time
       12725000    25450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57400e+03    2.58750e+04    1.77813e+04    1.54147e+03   -4.49781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00513e+03    1.50283e+05    7.98896e+05   -4.43839e+04   -5.77365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23868e+04   -4.77819e+06    9.33864e+05   -3.84433e+06   -3.78519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.01212e+02   -1.26360e+01    5.09456e-06

           Step           Time
       12730000    25460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58630e+03    2.63823e+04    1.76020e+04    1.72675e+03   -4.39296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14787e+03    1.50541e+05    7.96142e+05   -4.44317e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25002e+04   -4.77565e+06    9.36000e+05   -3.83965e+06   -3.78512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.01644e+02    3.21208e+00    5.09915e-06

           Step           Time
       12735000    25470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49901e+03    2.61562e+04    1.77454e+04    1.68512e+03   -4.42574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34392e+03    1.50665e+05    7.94682e+05   -4.44476e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19806e+04   -4.77415e+06    9.35936e+05   -3.83821e+06   -3.78509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.01789e+02    2.11543e+01    5.12471e-06

           Step           Time
       12740000    25480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26448e+03    2.62418e+04    1.79214e+04    1.61604e+03   -4.34896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25809e+03    1.50559e+05    7.95587e+05   -4.44243e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21579e+04   -4.77516e+06    9.37670e+05   -3.83749e+06   -3.78510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01577e+02    1.98491e+01    5.18094e-06

           Step           Time
       12745000    25490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41077e+03    2.58929e+04    1.76178e+04    1.64798e+03   -4.45273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10623e+03    1.50163e+05    7.91694e+05   -4.43760e+04   -5.76443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21675e+04   -4.77656e+06    9.34515e+05   -3.84205e+06   -3.78505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.01140e+02   -8.31195e+01    5.18965e-06

           Step           Time
       12750000    25500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35269e+03    2.60707e+04    1.75489e+04    1.68023e+03   -4.38658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08429e+03    1.50278e+05    7.95864e+05   -4.44091e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21530e+04   -4.77684e+06    9.38582e+05   -3.83825e+06   -3.78505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13635e+02   -2.01439e+02   -2.87888e-01    5.13986e-06

           Step           Time
       12755000    25510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33369e+03    2.60175e+04    1.77655e+04    1.55549e+03   -4.42905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26831e+03    1.50204e+05    7.97744e+05   -4.43954e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25021e+04   -4.77514e+06    9.37372e+05   -3.83777e+06   -3.78501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01316e+02    3.14616e+01    5.14808e-06

           Step           Time
       12760000    25520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32968e+03    2.60559e+04    1.79907e+04    1.56221e+03   -4.44694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14794e+03    1.50563e+05    7.91198e+05   -4.44664e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19964e+04   -4.77804e+06    9.36979e+05   -3.84106e+06   -3.78500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.01959e+02   -7.12103e+01    5.16183e-06

           Step           Time
       12765000    25530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49665e+03    2.62076e+04    1.79025e+04    1.46761e+03   -4.46009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15103e+03    1.49774e+05    8.00384e+05   -4.44264e+04   -5.77330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21910e+04   -4.77662e+06    9.37296e+05   -3.83932e+06   -3.78495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.01596e+02    8.27303e+01    5.12877e-06

           Step           Time
       12770000    25540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25299e+03    2.61089e+04    1.75591e+04    1.54602e+03   -4.39517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10911e+03    1.50829e+05    7.93878e+05   -4.43730e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77657e+06    9.37422e+05   -3.83915e+06   -3.78497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.01113e+02   -4.75471e+01    5.07030e-06

           Step           Time
       12775000    25550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29648e+03    2.60964e+04    1.78596e+04    1.58139e+03   -4.42404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21009e+03    1.49817e+05    7.93881e+05   -4.44161e+04   -5.77018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20956e+04   -4.78018e+06    9.35352e+05   -3.84483e+06   -3.78491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.01503e+02   -7.24210e+01    5.11974e-06

Writing checkpoint, step 12775100 at Sun Mar 24 19:51:58 2024


           Step           Time
       12780000    25560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37123e+03    2.60710e+04    1.78170e+04    1.68544e+03   -4.45442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06201e+03    1.50415e+05    7.94266e+05   -4.44955e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20753e+04   -4.77677e+06    9.38948e+05   -3.83782e+06   -3.78492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.02223e+02   -1.19390e+01    5.18529e-06

           Step           Time
       12785000    25570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44740e+03    2.58779e+04    1.77364e+04    1.70091e+03   -4.42878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24125e+03    1.50048e+05    7.94630e+05   -4.44071e+04   -5.76695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20275e+04   -4.77607e+06    9.38166e+05   -3.83791e+06   -3.78491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.01422e+02   -2.94846e+00    5.07135e-06

           Step           Time
       12790000    25580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40629e+03    2.60644e+04    1.75451e+04    1.53064e+03   -4.36966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17166e+03    1.49879e+05    7.97086e+05   -4.44408e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22357e+04   -4.77832e+06    9.36150e+05   -3.84217e+06   -3.78483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.01727e+02    2.60326e+00    5.02124e-06

           Step           Time
       12795000    25590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31138e+03    2.57660e+04    1.76136e+04    1.51855e+03   -4.30985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18075e+03    1.50491e+05    7.93471e+05   -4.44116e+04   -5.76585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18620e+04   -4.77636e+06    9.35557e+05   -3.84080e+06   -3.78483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.01462e+02    5.63849e+00    5.14936e-06

           Step           Time
       12800000    25600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30013e+03    2.58355e+04    1.78918e+04    1.58479e+03   -4.52040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16885e+03    1.50407e+05    7.95700e+05   -4.43708e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21613e+04   -4.77832e+06    9.35231e+05   -3.84308e+06   -3.78484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.01093e+02   -2.47448e+01    4.97588e-06

           Step           Time
       12805000    25610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45342e+03    2.68072e+04    1.77851e+04    1.60161e+03   -4.41765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99916e+03    1.50235e+05    7.96736e+05   -4.44051e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23226e+04   -4.77265e+06    9.35909e+05   -3.83674e+06   -3.78481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.01403e+02    3.23626e+01    5.13079e-06

           Step           Time
       12810000    25620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28915e+03    2.59425e+04    1.77191e+04    1.61402e+03   -4.42666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07464e+03    1.50492e+05    7.96827e+05   -4.44171e+04   -5.77183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23226e+04   -4.77840e+06    9.38092e+05   -3.84030e+06   -3.78480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.01512e+02   -3.18973e+00    5.10351e-06

           Step           Time
       12815000    25630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58873e+03    2.58601e+04    1.75622e+04    1.60635e+03   -4.31876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16509e+03    1.49827e+05    7.96730e+05   -4.44977e+04   -5.77265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20480e+04   -4.78008e+06    9.36444e+05   -3.84364e+06   -3.78478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.02244e+02    1.53694e+01    5.14666e-06

           Step           Time
       12820000    25640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42282e+03    2.58379e+04    1.77246e+04    1.64387e+03   -4.34892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18622e+03    1.50404e+05    8.00697e+05   -4.44018e+04   -5.77715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23274e+04   -4.77966e+06    9.37026e+05   -3.84264e+06   -3.78472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.01374e+02    4.03562e+01    5.20232e-06

           Step           Time
       12825000    25650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61249e+03    2.59069e+04    1.76610e+04    1.58809e+03   -4.37367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06309e+03    1.50128e+05    8.00122e+05   -4.44188e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19770e+04   -4.77849e+06    9.35097e+05   -3.84340e+06   -3.78466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.01528e+02    1.10715e+01    5.26114e-06

           Step           Time
       12830000    25660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45843e+03    2.60342e+04    1.76037e+04    1.48874e+03   -4.38415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09820e+03    1.50734e+05    8.01152e+05   -4.44529e+04   -5.77458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22152e+04   -4.77663e+06    9.36079e+05   -3.84056e+06   -3.78464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.01837e+02    7.06507e+01    5.08763e-06

           Step           Time
       12835000    25670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07915e+03    2.62348e+04    1.77331e+04    1.57167e+03   -4.48037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34496e+03    1.50404e+05    7.95589e+05   -4.44153e+04   -5.76731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21886e+04   -4.77507e+06    9.36496e+05   -3.83857e+06   -3.78465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01496e+02    4.43167e+01    5.13635e-06

           Step           Time
       12840000    25680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52964e+03    2.61490e+04    1.76671e+04    1.63539e+03   -4.33742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26920e+03    1.50311e+05    7.98202e+05   -4.44417e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22813e+04   -4.77448e+06    9.35863e+05   -3.83861e+06   -3.78456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.01735e+02    4.56452e+01    5.13792e-06

           Step           Time
       12845000    25690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37654e+03    2.60199e+04    1.79102e+04    1.69744e+03   -4.32936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02943e+03    1.50098e+05    7.99796e+05   -4.44447e+04   -5.77558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22723e+04   -4.77915e+06    9.38409e+05   -3.84074e+06   -3.78456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.01762e+02    4.78282e+01    5.16470e-06

           Step           Time
       12850000    25700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51992e+03    2.62635e+04    1.76815e+04    1.60418e+03   -4.36309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07268e+03    1.49741e+05    7.99327e+05   -4.43965e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19903e+04   -4.77451e+06    9.39284e+05   -3.83523e+06   -3.78455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.01326e+02    2.95610e+01    5.13766e-06

           Step           Time
       12855000    25710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46844e+03    2.62156e+04    1.77191e+04    1.59958e+03   -4.45530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17217e+03    1.50439e+05    7.96917e+05   -4.43396e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24353e+04   -4.77427e+06    9.36962e+05   -3.83730e+06   -3.78456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.00810e+02    4.09172e+00    5.06784e-06

           Step           Time
       12860000    25720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56112e+03    2.66705e+04    1.75781e+04    1.53127e+03   -4.36537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14791e+03    1.50368e+05    7.96528e+05   -4.44253e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19314e+04   -4.77433e+06    9.40711e+05   -3.83362e+06   -3.78453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14347e+02   -2.01587e+02    3.37286e+01    5.13801e-06

           Step           Time
       12865000    25730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47266e+03    2.63705e+04    1.75091e+04    1.58312e+03   -4.48227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23112e+03    1.50447e+05    8.01544e+05   -4.43829e+04   -5.77569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18583e+04   -4.77754e+06    9.36316e+05   -3.84122e+06   -3.78443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.01202e+02    9.21657e+01    5.18502e-06

           Step           Time
       12870000    25740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12828e+03    2.56543e+04    1.77914e+04    1.68957e+03   -4.43480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05068e+03    1.50274e+05    7.96940e+05   -4.43850e+04   -5.77505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19368e+04   -4.78240e+06    9.34731e+05   -3.84767e+06   -3.78445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.01221e+02   -3.44950e+01    5.10578e-06

           Step           Time
       12875000    25750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63286e+03    2.61375e+04    1.77900e+04    1.55581e+03   -4.40317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21120e+03    1.50167e+05    8.00526e+05   -4.44325e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22407e+04   -4.77274e+06    9.37400e+05   -3.83534e+06   -3.78444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.01651e+02    7.89958e+01    5.18745e-06

           Step           Time
       12880000    25760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36295e+03    2.58998e+04    1.78832e+04    1.63552e+03   -4.27757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12130e+03    1.50314e+05    7.99679e+05   -4.44452e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22872e+04   -4.77413e+06    9.37747e+05   -3.83638e+06   -3.78443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.01767e+02    6.64454e+01    5.03932e-06

           Step           Time
       12885000    25770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55755e+03    2.60848e+04    1.79089e+04    1.53502e+03   -4.36920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25372e+03    1.49930e+05    7.98494e+05   -4.43974e+04   -5.76681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23561e+04   -4.77146e+06    9.36400e+05   -3.83506e+06   -3.78443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.01333e+02    5.01542e+01    5.14524e-06

           Step           Time
       12890000    25780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66400e+03    2.61231e+04    1.78524e+04    1.65693e+03   -4.32851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18318e+03    1.49930e+05    7.95364e+05   -4.44043e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19884e+04   -4.77524e+06    9.38744e+05   -3.83650e+06   -3.78444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.01396e+02   -9.72250e+00    5.21736e-06

           Step           Time
       12895000    25790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52580e+03    2.59824e+04    1.78503e+04    1.60642e+03   -4.39703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04475e+03    1.49742e+05    7.96747e+05   -4.44583e+04   -5.77177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19477e+04   -4.77918e+06    9.33059e+05   -3.84612e+06   -3.78437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.01885e+02   -1.62102e+01    5.20109e-06

           Step           Time
       12900000    25800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32121e+03    2.55711e+04    1.75993e+04    1.57498e+03   -4.27440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22642e+03    1.49999e+05    8.00122e+05   -4.44137e+04   -5.77588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21819e+04   -4.77997e+06    9.34678e+05   -3.84530e+06   -3.78428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.01481e+02    5.04123e+01    5.04415e-06

           Step           Time
       12905000    25810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22736e+03    2.61865e+04    1.75158e+04    1.57720e+03   -4.39893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15150e+03    1.50278e+05    7.96053e+05   -4.44003e+04   -5.77229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22875e+04   -4.77981e+06    9.34929e+05   -3.84488e+06   -3.78427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.01360e+02   -3.52968e+01    5.13979e-06

           Step           Time
       12910000    25820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29146e+03    2.63319e+04    1.76509e+04    1.56608e+03   -4.35613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06195e+03    1.49917e+05    7.97555e+05   -4.43902e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24325e+04   -4.77636e+06    9.37268e+05   -3.83909e+06   -3.78428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.01268e+02    1.37953e+01    5.14423e-06

           Step           Time
       12915000    25830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49951e+03    2.62882e+04    1.78624e+04    1.69584e+03   -4.33630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08657e+03    1.50009e+05    7.94834e+05   -4.44282e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21343e+04   -4.77513e+06    9.36589e+05   -3.83854e+06   -3.78425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.01612e+02   -1.70131e+01    5.25128e-06

           Step           Time
       12920000    25840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35718e+03    2.60854e+04    1.78751e+04    1.59179e+03   -4.40919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09859e+03    1.50105e+05    7.97305e+05   -4.44156e+04   -5.77136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21112e+04   -4.77766e+06    9.37117e+05   -3.84054e+06   -3.78428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.01499e+02    1.07825e+01    5.31182e-06

           Step           Time
       12925000    25850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67630e+03    2.57077e+04    1.76147e+04    1.59165e+03   -4.39344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17163e+03    1.49847e+05    8.00424e+05   -4.44476e+04   -5.77764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22407e+04   -4.78121e+06    9.37625e+05   -3.84358e+06   -3.78419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.01789e+02    3.05385e+01    5.19307e-06

           Step           Time
       12930000    25860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75442e+03    2.62807e+04    1.76901e+04    1.52300e+03   -4.43857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24151e+03    1.49643e+05    7.95501e+05   -4.44482e+04   -5.76788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21349e+04   -4.77600e+06    9.35372e+05   -3.84063e+06   -3.78415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.01794e+02    1.24921e+01    4.99735e-06

           Step           Time
       12935000    25870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51527e+03    2.61800e+04    1.76473e+04    1.66124e+03   -4.41100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04023e+03    1.49762e+05    7.99341e+05   -4.44311e+04   -5.77383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21850e+04   -4.77834e+06    9.37025e+05   -3.84131e+06   -3.78418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.01639e+02    4.45024e+01    5.17536e-06

           Step           Time
       12940000    25880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32081e+03    2.63944e+04    1.76504e+04    1.69291e+03   -4.40154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06978e+03    1.50849e+05    7.99495e+05   -4.44581e+04   -5.77283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19607e+04   -4.77625e+06    9.38540e+05   -3.83771e+06   -3.78411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.01884e+02    8.13312e+01    5.08988e-06

           Step           Time
       12945000    25890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69419e+03    2.57519e+04    1.77560e+04    1.68548e+03   -4.53435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00967e+03    1.49760e+05    7.97643e+05   -4.44218e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20406e+04   -4.77733e+06    9.35209e+05   -3.84212e+06   -3.78412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.01555e+02    2.23441e+01    5.19430e-06

           Step           Time
       12950000    25900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58944e+03    2.65612e+04    1.76994e+04    1.61251e+03   -4.42506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20949e+03    1.49116e+05    7.95017e+05   -4.43564e+04   -5.76275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.28252e+04   -4.77090e+06    9.39160e+05   -3.83174e+06   -3.78406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.00963e+02   -1.47301e+01    4.98701e-06

           Step           Time
       12955000    25910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37876e+03    2.58118e+04    1.75237e+04    1.53408e+03   -4.43059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23426e+03    1.49681e+05    8.00363e+05   -4.44949e+04   -5.78085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20287e+04   -4.78522e+06    9.36377e+05   -3.84885e+06   -3.78408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.02218e+02    6.53896e+01    5.18413e-06

           Step           Time
       12960000    25920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47657e+03    2.59922e+04    1.74184e+04    1.61352e+03   -4.28815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06573e+03    1.49683e+05    7.98492e+05   -4.44388e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21488e+04   -4.77524e+06    9.34704e+05   -3.84053e+06   -3.78400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.01709e+02    2.92139e+01    5.11016e-06

Writing checkpoint, step 12960800 at Sun Mar 24 20:06:56 2024


           Step           Time
       12965000    25930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61472e+03    2.63417e+04    1.76387e+04    1.55010e+03   -4.32445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14806e+03    1.50414e+05    7.98920e+05   -4.44184e+04   -5.77478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19932e+04   -4.77890e+06    9.35554e+05   -3.84335e+06   -3.78397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.01524e+02   -1.96459e+01    5.11128e-06

           Step           Time
       12970000    25940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37278e+03    2.60962e+04    1.76351e+04    1.61584e+03   -4.47571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16178e+03    1.50267e+05    7.97065e+05   -4.44099e+04   -5.77288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23891e+04   -4.77917e+06    9.33797e+05   -3.84537e+06   -3.78398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.01447e+02    1.38463e+01    4.92897e-06

           Step           Time
       12975000    25950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43516e+03    2.60224e+04    1.75158e+04    1.51771e+03   -4.34934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20333e+03    1.50256e+05    7.96393e+05   -4.43865e+04   -5.76962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22203e+04   -4.77679e+06    9.34742e+05   -3.84205e+06   -3.78395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.01235e+02   -1.89141e+01    5.05336e-06

           Step           Time
       12980000    25960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43930e+03    2.60991e+04    1.77414e+04    1.67744e+03   -4.53045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18916e+03    1.50454e+05    7.94990e+05   -4.43718e+04   -5.76930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24259e+04   -4.77719e+06    9.39195e+05   -3.83799e+06   -3.78397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.01102e+02   -1.58328e+01    5.16763e-06

           Step           Time
       12985000    25970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54107e+03    2.59763e+04    1.79218e+04    1.78413e+03   -4.40439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03811e+03    1.50298e+05    7.98999e+05   -4.44133e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22410e+04   -4.77737e+06    9.34693e+05   -3.84268e+06   -3.78391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.01478e+02    9.03969e+00    5.09696e-06

           Step           Time
       12990000    25980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23113e+03    2.61524e+04    1.79402e+04    1.61067e+03   -4.44807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29190e+03    1.50952e+05    7.98228e+05   -4.44096e+04   -5.77233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22389e+04   -4.77654e+06    9.38161e+05   -3.83838e+06   -3.78387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.01444e+02    6.89918e+01    5.10161e-06

           Step           Time
       12995000    25990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37015e+03    2.62323e+04    1.77142e+04    1.60950e+03   -4.48831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14229e+03    1.49537e+05    7.98312e+05   -4.44759e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20875e+04   -4.77735e+06    9.34995e+05   -3.84236e+06   -3.78392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.02045e+02    6.32836e+01    5.08384e-06

           Step           Time
       13000000    26000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48015e+03    2.58586e+04    1.77104e+04    1.53906e+03   -4.43418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18303e+03    1.49766e+05    7.95091e+05   -4.44388e+04   -5.76610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21249e+04   -4.77522e+06    9.37738e+05   -3.83749e+06   -3.78389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.01709e+02   -3.35948e+00    4.93663e-06

           Step           Time
       13005000    26010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28847e+03    2.56326e+04    1.77272e+04    1.58413e+03   -4.50711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09899e+03    1.50652e+05    7.97340e+05   -4.43522e+04   -5.77134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23588e+04   -4.77752e+06    9.35666e+05   -3.84185e+06   -3.78387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.00925e+02   -4.45856e+01    5.15033e-06

           Step           Time
       13010000    26020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50536e+03    2.64902e+04    1.78749e+04    1.55581e+03   -4.45258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06448e+03    1.49819e+05    7.98682e+05   -4.43964e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24786e+04   -4.77559e+06    9.39283e+05   -3.83631e+06   -3.78379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.01325e+02    2.26691e+01    5.21011e-06

           Step           Time
       13015000    26030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64220e+03    2.62179e+04    1.78419e+04    1.51703e+03   -4.45126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07237e+03    1.50155e+05    7.95361e+05   -4.44088e+04   -5.76496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21313e+04   -4.77288e+06    9.35384e+05   -3.83750e+06   -3.78375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.01436e+02   -2.85579e+00    5.13753e-06

           Step           Time
       13020000    26040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66913e+03    2.61938e+04    1.77092e+04    1.62597e+03   -4.51794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22352e+03    1.50035e+05    7.97510e+05   -4.44706e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20581e+04   -4.77733e+06    9.36822e+05   -3.84051e+06   -3.78374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.01998e+02    3.99673e+00    5.08337e-06

           Step           Time
       13025000    26050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74036e+03    2.61138e+04    1.78456e+04    1.54488e+03   -4.39114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19201e+03    1.50570e+05    7.98321e+05   -4.44347e+04   -5.76950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.77378e+06    9.37101e+05   -3.83668e+06   -3.78375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.01672e+02    3.22568e+01    5.17041e-06

           Step           Time
       13030000    26060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54566e+03    2.61772e+04    1.78857e+04    1.53627e+03   -4.33062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33302e+03    1.49738e+05    7.98099e+05   -4.44373e+04   -5.76999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22374e+04   -4.77521e+06    9.33876e+05   -3.84133e+06   -3.78365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.01696e+02    4.06586e+01    5.04017e-06

           Step           Time
       13035000    26070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32895e+03    2.60219e+04    1.76535e+04    1.58954e+03   -4.47266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11725e+03    1.50245e+05    7.98686e+05   -4.44302e+04   -5.77358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22232e+04   -4.77862e+06    9.37222e+05   -3.84140e+06   -3.78369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.01631e+02    4.94289e+01    5.02390e-06

           Step           Time
       13040000    26080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50332e+03    2.59936e+04    1.77342e+04    1.61805e+03   -4.52340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08080e+03    1.50458e+05    7.93078e+05   -4.43590e+04   -5.76433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23212e+04   -4.77442e+06    9.34605e+05   -3.83982e+06   -3.78366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.00986e+02   -4.74875e+01    5.06512e-06

           Step           Time
       13045000    26090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68942e+03    2.61815e+04    1.77427e+04    1.58915e+03   -4.43826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17281e+03    1.49965e+05    7.94473e+05   -4.43842e+04   -5.76971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19933e+04   -4.77873e+06    9.36793e+05   -3.84194e+06   -3.78364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.01214e+02   -1.01030e+02    5.07459e-06

           Step           Time
       13050000    26100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66545e+03    2.61438e+04    1.77583e+04    1.61960e+03   -4.43355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10831e+03    1.50002e+05    7.99366e+05   -4.44429e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22298e+04   -4.77536e+06    9.37603e+05   -3.83776e+06   -3.78363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01746e+02    5.58667e+01    5.17231e-06

           Step           Time
       13055000    26110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76208e+03    2.65928e+04    1.78784e+04    1.62211e+03   -4.54189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19406e+03    1.49855e+05    7.94506e+05   -4.43984e+04   -5.76695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20289e+04   -4.77545e+06    9.38182e+05   -3.83727e+06   -3.78362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.01342e+02   -2.53347e+01    5.00431e-06

           Step           Time
       13060000    26120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78987e+03    2.60713e+04    1.76593e+04    1.69209e+03   -4.45379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07307e+03    1.49849e+05    7.93007e+05   -4.44240e+04   -5.76560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22868e+04   -4.77605e+06    9.38635e+05   -3.83742e+06   -3.78363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.01575e+02   -5.71110e+01    5.02330e-06

           Step           Time
       13065000    26130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32163e+03    2.58413e+04    1.77827e+04    1.60445e+03   -4.45374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30502e+03    1.50533e+05    7.95534e+05   -4.44117e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19761e+04   -4.77873e+06    9.36435e+05   -3.84229e+06   -3.78358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01463e+02    6.06705e+00    5.16447e-06

           Step           Time
       13070000    26140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69823e+03    2.58387e+04    1.77384e+04    1.64922e+03   -4.43163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16105e+03    1.49728e+05    7.96878e+05   -4.43850e+04   -5.76951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21823e+04   -4.77645e+06    9.37288e+05   -3.83916e+06   -3.78356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01221e+02   -8.42479e+00    5.00988e-06

           Step           Time
       13075000    26150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34511e+03    2.60700e+04    1.76889e+04    1.56428e+03   -4.42496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07361e+03    1.49753e+05    7.96488e+05   -4.44297e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21972e+04   -4.78034e+06    9.35774e+05   -3.84457e+06   -3.78351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.01626e+02   -2.87076e+01    5.03393e-06

           Step           Time
       13080000    26160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49528e+03    2.60146e+04    1.76130e+04    1.59892e+03   -4.46445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11491e+03    1.50582e+05    7.99038e+05   -4.43712e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27822e+04   -4.77554e+06    9.36849e+05   -3.83869e+06   -3.78353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01096e+02    3.54842e+01    4.93479e-06

           Step           Time
       13085000    26170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65587e+03    2.64202e+04    1.78300e+04    1.63341e+03   -4.55191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17399e+03    1.49798e+05    7.99262e+05   -4.43612e+04   -5.77317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24126e+04   -4.77690e+06    9.37336e+05   -3.83956e+06   -3.78349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.01006e+02    2.74465e+01    5.04297e-06

           Step           Time
       13090000    26180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63392e+03    2.63413e+04    1.77799e+04    1.61538e+03   -4.35030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05689e+03    1.50226e+05    7.91513e+05   -4.44352e+04   -5.76303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22055e+04   -4.77444e+06    9.37547e+05   -3.83689e+06   -3.78353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01676e+02   -5.64622e+01    5.09489e-06

           Step           Time
       13095000    26190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43430e+03    2.56712e+04    1.76111e+04    1.57895e+03   -4.36641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05902e+03    1.50583e+05    7.99041e+05   -4.44629e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21772e+04   -4.77968e+06    9.35609e+05   -3.84407e+06   -3.78352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.01927e+02    4.44416e+01    5.01260e-06

           Step           Time
       13100000    26200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60217e+03    2.59833e+04    1.77961e+04    1.45616e+03   -4.40336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06891e+03    1.51147e+05    7.97764e+05   -4.44505e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20234e+04   -4.77779e+06    9.38103e+05   -3.83968e+06   -3.78340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.01815e+02    4.84857e+01    5.13121e-06

           Step           Time
       13105000    26210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71554e+03    2.60294e+04    1.75372e+04    1.46229e+03   -4.29164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15343e+03    1.50503e+05    7.97682e+05   -4.44984e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18309e+04   -4.78194e+06    9.35496e+05   -3.84644e+06   -3.78342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.02249e+02    2.60638e+01    5.08543e-06

           Step           Time
       13110000    26220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27711e+03    2.59153e+04    1.78598e+04    1.56867e+03   -4.49988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12979e+03    1.50753e+05    7.97930e+05   -4.44210e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23175e+04   -4.77823e+06    9.36330e+05   -3.84190e+06   -3.78334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01548e+02    4.78378e+01    5.21789e-06

           Step           Time
       13115000    26230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32906e+03    2.62311e+04    1.76748e+04    1.63597e+03   -4.36667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17820e+03    1.50364e+05    7.89865e+05   -4.43914e+04   -5.76077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21495e+04   -4.77410e+06    9.35533e+05   -3.83857e+06   -3.78334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.01279e+02   -6.37085e+01    5.00363e-06

           Step           Time
       13120000    26240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39347e+03    2.62597e+04    1.77301e+04    1.62700e+03   -4.39378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06274e+03    1.50354e+05    7.94477e+05   -4.44109e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22739e+04   -4.77509e+06    9.34904e+05   -3.84018e+06   -3.78334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.01456e+02   -2.96585e+01    5.06097e-06

           Step           Time
       13125000    26250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27111e+03    2.64324e+04    1.77698e+04    1.50901e+03   -4.30817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11975e+03    1.50729e+05    7.94071e+05   -4.44046e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20840e+04   -4.77640e+06    9.39312e+05   -3.83708e+06   -3.78336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.01399e+02   -1.30886e+01    5.03698e-06

           Step           Time
       13130000    26260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57298e+03    2.61638e+04    1.76744e+04    1.58624e+03   -4.43853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20616e+03    1.50914e+05    7.98208e+05   -4.43742e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23027e+04   -4.77398e+06    9.37806e+05   -3.83617e+06   -3.78329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.01124e+02    3.15724e+01    5.00713e-06

           Step           Time
       13135000    26270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43658e+03    2.58660e+04    1.78647e+04    1.64369e+03   -4.45547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11836e+03    1.50703e+05    7.96344e+05   -4.44171e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22793e+04   -4.77710e+06    9.36160e+05   -3.84094e+06   -3.78330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.01512e+02    5.35315e+00    4.93838e-06

           Step           Time
       13140000    26280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23529e+03    2.62945e+04    1.76109e+04    1.62870e+03   -4.42358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21266e+03    1.50547e+05    7.99539e+05   -4.44522e+04   -5.77599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22112e+04   -4.77959e+06    9.35938e+05   -3.84365e+06   -3.78321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.01830e+02    4.10698e+01    5.21189e-06

Writing checkpoint, step 13144800 at Sun Mar 24 20:21:59 2024


           Step           Time
       13145000    26290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29010e+03    2.63541e+04    1.77315e+04    1.62082e+03   -4.57891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25805e+03    1.50750e+05    7.98572e+05   -4.44316e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22679e+04   -4.77431e+06    9.37686e+05   -3.83663e+06   -3.78318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01643e+02    8.15611e+01    5.04599e-06

           Step           Time
       13150000    26300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28530e+03    2.61484e+04    1.77105e+04    1.68157e+03   -4.40210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14002e+03    1.50280e+05    7.91583e+05   -4.43786e+04   -5.76379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22113e+04   -4.77553e+06    9.37996e+05   -3.83754e+06   -3.78315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.01163e+02   -5.08820e+01    5.07932e-06

           Step           Time
       13155000    26310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49055e+03    2.63370e+04    1.74654e+04    1.60679e+03   -4.33829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10046e+03    1.50510e+05    7.94287e+05   -4.43739e+04   -5.76608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22483e+04   -4.77474e+06    9.36547e+05   -3.83820e+06   -3.78315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.01121e+02   -2.34664e+01    4.99967e-06

           Step           Time
       13160000    26320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61151e+03    2.61360e+04    1.76673e+04    1.66051e+03   -4.31492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16750e+03    1.50139e+05    7.94589e+05   -4.44117e+04   -5.76674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21952e+04   -4.77530e+06    9.37559e+05   -3.83774e+06   -3.78311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.01463e+02   -1.65316e+01    5.11931e-06

           Step           Time
       13165000    26330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77158e+03    2.58257e+04    1.79058e+04    1.64853e+03   -4.42802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14654e+03    1.50756e+05    7.97400e+05   -4.43709e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22775e+04   -4.77435e+06    9.37613e+05   -3.83673e+06   -3.78312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.01093e+02   -2.16388e+01    5.23636e-06

           Step           Time
       13170000    26340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63500e+03    2.56189e+04    1.76892e+04    1.68439e+03   -4.43678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15878e+03    1.50794e+05    7.96017e+05   -4.44630e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21319e+04   -4.77837e+06    9.37564e+05   -3.84080e+06   -3.78310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.01929e+02    1.01397e+01    5.11676e-06

           Step           Time
       13175000    26350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50210e+03    2.65282e+04    1.75695e+04    1.65702e+03   -4.41758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08222e+03    1.50050e+05    7.98614e+05   -4.44209e+04   -5.77362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23296e+04   -4.77812e+06    9.41757e+05   -3.83636e+06   -3.78305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14696e+02   -2.01547e+02    5.00235e+01    5.10743e-06

           Step           Time
       13180000    26360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83896e+03    2.61848e+04    1.77779e+04    1.57547e+03   -4.30252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04322e+03    1.50287e+05    7.95560e+05   -4.44013e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21778e+04   -4.77692e+06    9.36923e+05   -3.84000e+06   -3.78299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.01369e+02   -3.86332e+01    5.16223e-06

           Step           Time
       13185000    26370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55887e+03    2.59753e+04    1.78430e+04    1.55939e+03   -4.45846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27498e+03    1.50868e+05    7.96380e+05   -4.44011e+04   -5.77467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20389e+04   -4.78103e+06    9.34213e+05   -3.84682e+06   -3.78299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.01368e+02   -3.51509e+01    5.09134e-06

           Step           Time
       13190000    26380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47053e+03    2.61633e+04    1.76887e+04    1.67207e+03   -4.45650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16098e+03    1.50754e+05    7.95430e+05   -4.43473e+04   -5.76566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25775e+04   -4.77254e+06    9.37418e+05   -3.83513e+06   -3.78297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.00880e+02   -5.21457e+00    5.09130e-06

           Step           Time
       13195000    26390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52471e+03    2.56787e+04    1.76593e+04    1.64397e+03   -4.35995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22427e+03    1.50648e+05    7.96145e+05   -4.43899e+04   -5.76909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18416e+04   -4.77647e+06    9.33286e+05   -3.84319e+06   -3.78295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11866e+02   -2.01265e+02   -3.28281e+01    5.18901e-06

           Step           Time
       13200000    26400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33896e+03    2.62463e+04    1.78934e+04    1.58278e+03   -4.35771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14222e+03    1.50667e+05    7.99547e+05   -4.44623e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25487e+04   -4.77508e+06    9.35991e+05   -3.83909e+06   -3.78286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.01922e+02    6.70101e+01    5.05197e-06

           Step           Time
       13205000    26410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20240e+03    2.62102e+04    1.74184e+04    1.60773e+03   -4.18180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13101e+03    1.50969e+05    7.94963e+05   -4.44072e+04   -5.76612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20911e+04   -4.77411e+06    9.35619e+05   -3.83849e+06   -3.78288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01422e+02   -1.68295e+01    5.07149e-06

           Step           Time
       13210000    26420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41787e+03    2.58812e+04    1.77702e+04    1.56685e+03   -4.51437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25809e+03    1.50763e+05    7.97236e+05   -4.44434e+04   -5.77563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22423e+04   -4.78145e+06    9.32202e+05   -3.84925e+06   -3.78283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11503e+02   -2.01751e+02    2.49049e+01    5.18267e-06

           Step           Time
       13215000    26430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37740e+03    2.59717e+04    1.77662e+04    1.58344e+03   -4.45275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21820e+03    1.51398e+05    7.96756e+05   -4.43890e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23875e+04   -4.77512e+06    9.36029e+05   -3.83909e+06   -3.78282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.01258e+02   -9.27513e+00    5.04270e-06

           Step           Time
       13220000    26440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25535e+03    2.60774e+04    1.78413e+04    1.60653e+03   -4.37134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11451e+03    1.50408e+05    7.97760e+05   -4.43516e+04   -5.77231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21431e+04   -4.77783e+06    9.36126e+05   -3.84170e+06   -3.78284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.00919e+02   -6.37637e+00    5.04922e-06

           Step           Time
       13225000    26450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43327e+03    2.58385e+04    1.76250e+04    1.65426e+03   -4.34821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21660e+03    1.50629e+05    7.95922e+05   -4.43727e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20546e+04   -4.77636e+06    9.35321e+05   -3.84104e+06   -3.78281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.01110e+02   -1.81004e+01    5.08822e-06

           Step           Time
       13230000    26460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67918e+03    2.61717e+04    1.76195e+04    1.76262e+03   -4.45657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17435e+03    1.50313e+05    7.98736e+05   -4.43867e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25217e+04   -4.77012e+06    9.36896e+05   -3.83322e+06   -3.78271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.01236e+02    5.44766e+01    5.05383e-06

           Step           Time
       13235000    26470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36678e+03    2.60973e+04    1.77227e+04    1.59109e+03   -4.40026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21957e+03    1.50879e+05    7.96368e+05   -4.43894e+04   -5.76812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19592e+04   -4.77470e+06    9.36720e+05   -3.83798e+06   -3.78278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.01261e+02    1.26370e+01    5.13515e-06

           Step           Time
       13240000    26480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27528e+03    2.59189e+04    1.77605e+04    1.71433e+03   -4.27940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27566e+03    1.50958e+05    7.97523e+05   -4.44599e+04   -5.77388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77914e+06    9.39019e+05   -3.84013e+06   -3.78272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.01900e+02    3.74114e+01    5.02229e-06

           Step           Time
       13245000    26490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46828e+03    2.59599e+04    1.77900e+04    1.57250e+03   -4.44344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23062e+03    1.50643e+05    7.94752e+05   -4.44555e+04   -5.77114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17916e+04   -4.77983e+06    9.39524e+05   -3.84030e+06   -3.78270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13950e+02   -2.01861e+02   -1.47660e+01    4.96768e-06

           Step           Time
       13250000    26500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72931e+03    2.61870e+04    1.76880e+04    1.62089e+03   -4.46183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01547e+03    1.51336e+05    7.95647e+05   -4.44318e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22968e+04   -4.77297e+06    9.36630e+05   -3.83634e+06   -3.78261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.01645e+02   -2.17154e+00    5.13126e-06

           Step           Time
       13255000    26510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69104e+03    2.61685e+04    1.76830e+04    1.62944e+03   -4.42709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15024e+03    1.50977e+05    7.93763e+05   -4.44213e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24644e+04   -4.77492e+06    9.37080e+05   -3.83784e+06   -3.78263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01550e+02   -2.84745e+01    4.95979e-06

           Step           Time
       13260000    26520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55724e+03    2.60564e+04    1.76727e+04    1.55935e+03   -4.40284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12872e+03    1.50665e+05    7.97546e+05   -4.44158e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19674e+04   -4.77488e+06    9.37828e+05   -3.83706e+06   -3.78264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.01500e+02    2.22443e+01    4.98454e-06

           Step           Time
       13265000    26530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52423e+03    2.59144e+04    1.79293e+04    1.70704e+03   -4.42334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27564e+03    1.50615e+05    7.99031e+05   -4.44184e+04   -5.77145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21485e+04   -4.77514e+06    9.37671e+05   -3.83747e+06   -3.78260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.01524e+02    6.18542e+01    5.09330e-06

           Step           Time
       13270000    26540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38322e+03    2.63846e+04    1.75249e+04    1.58173e+03   -4.37089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22752e+03    1.50380e+05    7.97789e+05   -4.43750e+04   -5.77168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19764e+04   -4.77718e+06    9.36086e+05   -3.84109e+06   -3.78254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01131e+02   -7.79274e+00    5.11265e-06

           Step           Time
       13275000    26550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38522e+03    2.60539e+04    1.77560e+04    1.58358e+03   -4.56821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17023e+03    1.50848e+05    7.99378e+05   -4.44697e+04   -5.77652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23139e+04   -4.78006e+06    9.38094e+05   -3.84197e+06   -3.78255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.01989e+02    4.16960e+01    5.08043e-06

           Step           Time
       13280000    26560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43360e+03    2.59938e+04    1.76850e+04    1.65733e+03   -4.41863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14089e+03    1.50669e+05    7.97844e+05   -4.43682e+04   -5.77435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77957e+06    9.37897e+05   -3.84168e+06   -3.78253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.01070e+02    7.50732e-03    4.99116e-06

           Step           Time
       13285000    26570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45953e+03    2.60616e+04    1.76426e+04    1.62011e+03   -4.51346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19170e+03    1.50472e+05    7.92911e+05   -4.43531e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22775e+04   -4.77888e+06    9.37578e+05   -3.84130e+06   -3.78247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.00932e+02   -7.38619e+01    5.06316e-06

           Step           Time
       13290000    26580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45211e+03    2.58812e+04    1.77677e+04    1.61023e+03   -4.39046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97468e+03    1.50983e+05    7.89703e+05   -4.43416e+04   -5.76322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21214e+04   -4.77646e+06    9.38016e+05   -3.83844e+06   -3.78249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.00828e+02   -1.40698e+02    4.99073e-06

           Step           Time
       13295000    26590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44482e+03    2.62750e+04    1.77445e+04    1.56589e+03   -4.46676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28484e+03    1.50256e+05    7.99851e+05   -4.44466e+04   -5.77573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24311e+04   -4.77879e+06    9.40751e+05   -3.83804e+06   -3.78244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14360e+02   -2.01780e+02    6.52602e+01    5.09195e-06

           Step           Time
       13300000    26600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65842e+03    2.55095e+04    1.76932e+04    1.58548e+03   -4.59310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05167e+03    1.51211e+05    7.93499e+05   -4.43936e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22302e+04   -4.77817e+06    9.36583e+05   -3.84158e+06   -3.78244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01299e+02   -6.75300e+01    5.09662e-06

           Step           Time
       13305000    26610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41788e+03    2.61831e+04    1.78657e+04    1.69491e+03   -4.39423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03659e+03    1.50672e+05    7.97809e+05   -4.44541e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20201e+04   -4.77805e+06    9.36087e+05   -3.84196e+06   -3.78240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01848e+02    2.10562e+01    5.00987e-06

           Step           Time
       13310000    26620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67755e+03    2.63479e+04    1.77341e+04    1.66948e+03   -4.49978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07256e+03    1.50446e+05    7.90821e+05   -4.43456e+04   -5.76123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24476e+04   -4.77286e+06    9.37246e+05   -3.83561e+06   -3.78240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.00865e+02   -9.83606e+01    4.99514e-06

           Step           Time
       13315000    26630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41358e+03    2.63116e+04    1.75804e+04    1.62525e+03   -4.58762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10469e+03    1.50990e+05    7.94229e+05   -4.43562e+04   -5.76554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21226e+04   -4.77410e+06    9.38376e+05   -3.83573e+06   -3.78228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.00960e+02   -2.48217e+01    5.03076e-06

Writing checkpoint, step 13318000 at Sun Mar 24 20:36:56 2024


           Step           Time
       13320000    26640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29360e+03    2.62754e+04    1.78759e+04    1.60469e+03   -4.45723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11613e+03    1.50658e+05    7.95295e+05   -4.43896e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22961e+04   -4.77701e+06    9.37230e+05   -3.83978e+06   -3.78228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.01263e+02   -1.40205e+00    5.07575e-06

           Step           Time
       13325000    26650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41554e+03    2.67073e+04    1.77298e+04    1.48983e+03   -4.34420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12548e+03    1.50547e+05    7.97920e+05   -4.44443e+04   -5.77085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21759e+04   -4.77553e+06    9.36883e+05   -3.83865e+06   -3.78219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.01759e+02    5.02670e+01    5.05602e-06

           Step           Time
       13330000    26660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34603e+03    2.62782e+04    1.78761e+04    1.64265e+03   -4.51600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14543e+03    1.50669e+05    7.99355e+05   -4.44484e+04   -5.77275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21983e+04   -4.77621e+06    9.38772e+05   -3.83744e+06   -3.78223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.01796e+02    5.99732e+01    5.05000e-06

           Step           Time
       13335000    26670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28388e+03    2.62184e+04    1.78877e+04    1.61895e+03   -4.50107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16383e+03    1.51238e+05    7.92959e+05   -4.43496e+04   -5.76415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22481e+04   -4.77338e+06    9.34981e+05   -3.83840e+06   -3.78220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.00901e+02   -4.74576e+01    4.90520e-06

           Step           Time
       13340000    26680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78512e+03    2.59086e+04    1.74947e+04    1.47378e+03   -4.40796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18922e+03    1.49999e+05    7.91314e+05   -4.44072e+04   -5.76237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24269e+04   -4.77459e+06    9.36679e+05   -3.83792e+06   -3.78216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.01422e+02   -7.53070e+01    4.93260e-06

           Step           Time
       13345000    26690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36087e+03    2.66651e+04    1.76154e+04    1.58644e+03   -4.48421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15817e+03    1.50470e+05    7.92969e+05   -4.42736e+04   -5.76303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22114e+04   -4.77276e+06    9.37597e+05   -3.83516e+06   -3.78212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.00213e+02   -4.56050e+01    4.93731e-06

           Step           Time
       13350000    26700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80165e+03    2.57628e+04    1.78809e+04    1.54163e+03   -4.29935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00025e+03    1.50732e+05    7.94811e+05   -4.43644e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21254e+04   -4.77497e+06    9.36537e+05   -3.83843e+06   -3.78211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.01035e+02   -5.77843e+01    4.91838e-06

           Step           Time
       13355000    26710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54328e+03    2.61153e+04    1.77146e+04    1.65777e+03   -4.39282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17620e+03    1.50655e+05    7.95542e+05   -4.44525e+04   -5.76879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24916e+04   -4.77574e+06    9.35655e+05   -3.84008e+06   -3.78203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01833e+02    3.05339e+00    4.96416e-06

           Step           Time
       13360000    26720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39268e+03    2.57878e+04    1.76977e+04    1.56852e+03   -4.52963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08917e+03    1.50885e+05    7.98465e+05   -4.43849e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23015e+04   -4.77589e+06    9.35914e+05   -3.83998e+06   -3.78197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.01221e+02    3.32823e+01    4.99250e-06

           Step           Time
       13365000    26730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40203e+03    2.60722e+04    1.77233e+04    1.62104e+03   -4.42551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20147e+03    1.50860e+05    7.96290e+05   -4.44625e+04   -5.77098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24683e+04   -4.77723e+06    9.35015e+05   -3.84221e+06   -3.78192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.01924e+02    2.79678e+00    4.96493e-06

           Step           Time
       13370000    26740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36088e+03    2.61260e+04    1.74320e+04    1.52830e+03   -4.35704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08228e+03    1.50970e+05    7.98589e+05   -4.43733e+04   -5.77423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19740e+04   -4.77890e+06    9.35739e+05   -3.84316e+06   -3.78195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.01115e+02    1.18133e+01    5.05320e-06

           Step           Time
       13375000    26750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62735e+03    2.59865e+04    1.76237e+04    1.61180e+03   -4.45014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13214e+03    1.50268e+05    8.00801e+05   -4.44077e+04   -5.77823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20009e+04   -4.78104e+06    9.38375e+05   -3.84267e+06   -3.78194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.01427e+02    3.14693e+01    5.03555e-06

           Step           Time
       13380000    26760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24041e+03    2.64167e+04    1.75127e+04    1.67688e+03   -4.55665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23491e+03    1.50654e+05    8.00776e+05   -4.44207e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22513e+04   -4.77501e+06    9.36582e+05   -3.83842e+06   -3.78186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01545e+02    9.39575e+01    4.89775e-06

           Step           Time
       13385000    26770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46038e+03    2.61752e+04    1.75980e+04    1.65961e+03   -4.29748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14287e+03    1.50542e+05    7.97884e+05   -4.43800e+04   -5.77182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23265e+04   -4.77671e+06    9.37632e+05   -3.83908e+06   -3.78191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.01176e+02    8.12990e+00    5.09434e-06

           Step           Time
       13390000    26780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23933e+03    2.54997e+04    1.78386e+04    1.67080e+03   -4.30551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29901e+03    1.51217e+05    7.94339e+05   -4.44337e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21998e+04   -4.77964e+06    9.35081e+05   -3.84456e+06   -3.78182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.01663e+02   -6.67917e+00    5.13236e-06

           Step           Time
       13395000    26790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43286e+03    2.63479e+04    1.77132e+04    1.63100e+03   -4.44557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26278e+03    1.50879e+05    7.92846e+05   -4.44348e+04   -5.76663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23221e+04   -4.77608e+06    9.36692e+05   -3.83938e+06   -3.78183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.01673e+02   -2.79640e+01    4.99399e-06

           Step           Time
       13400000    26800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46988e+03    2.64137e+04    1.77040e+04    1.53115e+03   -4.31348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28342e+03    1.50048e+05    7.97476e+05   -4.44082e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25598e+04   -4.77359e+06    9.36497e+05   -3.83710e+06   -3.78177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01432e+02    4.09591e+01    5.17199e-06

           Step           Time
       13405000    26810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42360e+03    2.57258e+04    1.77577e+04    1.66262e+03   -4.45774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99306e+03    1.50782e+05    7.97665e+05   -4.43751e+04   -5.76985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23476e+04   -4.77533e+06    9.38218e+05   -3.83711e+06   -3.78175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01131e+02    2.02948e+01    5.09168e-06

           Step           Time
       13410000    26820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45320e+03    2.59671e+04    1.77637e+04    1.68447e+03   -4.44986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03030e+03    1.50471e+05    7.95384e+05   -4.44678e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18988e+04   -4.77646e+06    9.35658e+05   -3.84081e+06   -3.78170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.01972e+02   -1.52559e+01    5.12807e-06

           Step           Time
       13415000    26830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47170e+03    2.57626e+04    1.77653e+04    1.60914e+03   -4.37394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13441e+03    1.50819e+05    7.96542e+05   -4.43986e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22703e+04   -4.77647e+06    9.35935e+05   -3.84054e+06   -3.78170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.01345e+02   -4.54398e+00    5.04266e-06

           Step           Time
       13420000    26840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50025e+03    2.60014e+04    1.77489e+04    1.68195e+03   -4.40349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17283e+03    1.50239e+05    7.95644e+05   -4.44232e+04   -5.76890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26307e+04   -4.77611e+06    9.36850e+05   -3.83926e+06   -3.78164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01567e+02   -1.10385e+00    5.03301e-06

           Step           Time
       13425000    26850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63941e+03    2.61437e+04    1.75715e+04    1.54420e+03   -4.50075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97062e+03    1.50089e+05    7.96919e+05   -4.43478e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22040e+04   -4.77666e+06    9.34178e+05   -3.84248e+06   -3.78164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.00885e+02   -4.05432e+01    5.01304e-06

           Step           Time
       13430000    26860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40754e+03    2.62998e+04    1.77918e+04    1.58892e+03   -4.53629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16189e+03    1.49748e+05    7.99875e+05   -4.44836e+04   -5.77348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23456e+04   -4.77728e+06    9.39216e+05   -3.83807e+06   -3.78162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.02115e+02    9.23846e+01    4.96275e-06

           Step           Time
       13435000    26870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34288e+03    2.59437e+04    1.77220e+04    1.64732e+03   -4.48273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16756e+03    1.50843e+05    7.97162e+05   -4.44425e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23438e+04   -4.77550e+06    9.39556e+05   -3.83594e+06   -3.78163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.01742e+02    3.63162e+01    5.08978e-06

           Step           Time
       13440000    26880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32693e+03    2.58417e+04    1.79368e+04    1.64932e+03   -4.53291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08672e+03    1.50330e+05    7.97523e+05   -4.43704e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22794e+04   -4.77285e+06    9.35222e+05   -3.83763e+06   -3.78160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.01089e+02    3.37962e+01    5.02507e-06

           Step           Time
       13445000    26890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41523e+03    2.64013e+04    1.76856e+04    1.58290e+03   -4.33287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07994e+03    1.50440e+05    7.94507e+05   -4.43839e+04   -5.76791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21697e+04   -4.77635e+06    9.36156e+05   -3.84019e+06   -3.78155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.01212e+02   -3.01004e+01    5.01651e-06

           Step           Time
       13450000    26900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58482e+03    2.62431e+04    1.78017e+04    1.67216e+03   -4.39251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07251e+03    1.50674e+05    7.94802e+05   -4.43906e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23860e+04   -4.77658e+06    9.39683e+05   -3.83690e+06   -3.78151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14003e+02   -2.01272e+02   -4.30702e+01    4.95401e-06

           Step           Time
       13455000    26910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20680e+03    2.61110e+04    1.75376e+04    1.56251e+03   -4.31921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07518e+03    1.50782e+05    7.95028e+05   -4.44514e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23910e+04   -4.77963e+06    9.33846e+05   -3.84578e+06   -3.78147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.01823e+02   -5.55844e+00    4.99780e-06

           Step           Time
       13460000    26920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59250e+03    2.59487e+04    1.76411e+04    1.52977e+03   -4.40456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14817e+03    1.50597e+05    7.99703e+05   -4.44195e+04   -5.77738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20656e+04   -4.78098e+06    9.37072e+05   -3.84390e+06   -3.78152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.01534e+02    3.33510e+01    4.91860e-06

           Step           Time
       13465000    26930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38411e+03    2.60959e+04    1.77071e+04    1.58912e+03   -4.36401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08342e+03    1.50547e+05    7.98232e+05   -4.43756e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23903e+04   -4.77457e+06    9.36170e+05   -3.83840e+06   -3.78147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.01136e+02    5.81788e+01    5.03269e-06

           Step           Time
       13470000    26940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62380e+03    2.61603e+04    1.77961e+04    1.66602e+03   -4.44357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15449e+03    1.50015e+05    7.96191e+05   -4.44289e+04   -5.76777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20660e+04   -4.77497e+06    9.38169e+05   -3.83680e+06   -3.78149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.01619e+02   -3.82195e+00    4.99646e-06

           Step           Time
       13475000    26950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51086e+03    2.58371e+04    1.76963e+04    1.58367e+03   -4.34480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18187e+03    1.50533e+05    7.97345e+05   -4.44182e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20937e+04   -4.77855e+06    9.34339e+05   -3.84421e+06   -3.78137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.01522e+02    4.92276e+00    5.02890e-06

           Step           Time
       13480000    26960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75922e+03    2.62409e+04    1.76210e+04    1.63004e+03   -4.46665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10135e+03    1.50649e+05    7.95751e+05   -4.44339e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21320e+04   -4.77702e+06    9.35458e+05   -3.84157e+06   -3.78129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.01665e+02   -1.22327e+00    4.97299e-06

           Step           Time
       13485000    26970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30925e+03    2.59062e+04    1.76385e+04    1.62018e+03   -4.45961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14700e+03    1.50471e+05    7.95968e+05   -4.44087e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21516e+04   -4.77684e+06    9.34399e+05   -3.84244e+06   -3.78137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.01436e+02    8.27086e+00    4.93330e-06

           Step           Time
       13490000    26980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48902e+03    2.57783e+04    1.77648e+04    1.58892e+03   -4.41880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23782e+03    1.49786e+05    7.97277e+05   -4.43761e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22841e+04   -4.77526e+06    9.36368e+05   -3.83890e+06   -3.78131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.01140e+02    1.19056e+01    5.00707e-06

           Step           Time
       13495000    26990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28382e+03    2.64881e+04    1.77736e+04    1.65547e+03   -4.33255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18046e+03    1.50314e+05    7.98098e+05   -4.44273e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21372e+04   -4.77343e+06    9.35332e+05   -3.83810e+06   -3.78126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.01605e+02    7.56541e+01    4.97514e-06

           Step           Time
       13500000    27000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46809e+03    2.59137e+04    1.77105e+04    1.57308e+03   -4.40076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15443e+03    1.49507e+05    8.00354e+05   -4.44038e+04   -5.77295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21988e+04   -4.77688e+06    9.34801e+05   -3.84207e+06   -3.78126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.01391e+02    4.89014e+01    4.89831e-06

           Step           Time
       13505000    27010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36987e+03    2.58520e+04    1.77663e+04    1.52887e+03   -4.45724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11023e+03    1.50430e+05    7.98506e+05   -4.44396e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24295e+04   -4.77996e+06    9.37512e+05   -3.84245e+06   -3.78122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.01716e+02    4.83461e+01    4.96191e-06

Writing checkpoint, step 13506800 at Sun Mar 24 20:51:56 2024


           Step           Time
       13510000    27020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19589e+03    2.64266e+04    1.76228e+04    1.57121e+03   -4.32598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17126e+03    1.50218e+05    7.95864e+05   -4.44501e+04   -5.76556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26129e+04   -4.77265e+06    9.38073e+05   -3.83458e+06   -3.78117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.01811e+02    2.45706e+01    5.07402e-06

           Step           Time
       13515000    27030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62438e+03    2.61845e+04    1.78775e+04    1.55887e+03   -4.32393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08262e+03    1.49390e+05    7.95591e+05   -4.44343e+04   -5.77013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18587e+04   -4.77872e+06    9.40179e+05   -3.83854e+06   -3.78122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14169e+02   -2.01668e+02   -7.97873e+00    5.02333e-06

           Step           Time
       13520000    27040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53119e+03    2.62917e+04    1.80336e+04    1.64201e+03   -4.43355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22763e+03    1.50415e+05    7.96880e+05   -4.43674e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22681e+04   -4.77311e+06    9.40111e+05   -3.83300e+06   -3.78113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14146e+02   -2.01062e+02    2.54838e+01    5.09304e-06

           Step           Time
       13525000    27050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52628e+03    2.59710e+04    1.77688e+04    1.60759e+03   -4.39143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18880e+03    1.49883e+05    7.97578e+05   -4.43518e+04   -5.77263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22627e+04   -4.77858e+06    9.38291e+05   -3.84029e+06   -3.78113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.00921e+02   -2.37837e+01    5.02949e-06

           Step           Time
       13530000    27060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54691e+03    2.58400e+04    1.76250e+04    1.59660e+03   -4.41366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14090e+03    1.50101e+05    7.90451e+05   -4.43351e+04   -5.76196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22324e+04   -4.77518e+06    9.34435e+05   -3.84074e+06   -3.78115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.00769e+02   -1.16492e+02    4.97054e-06

           Step           Time
       13535000    27070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55971e+03    2.53511e+04    1.75249e+04    1.61430e+03   -4.47477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15334e+03    1.50285e+05    7.94995e+05   -4.44621e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22869e+04   -4.77968e+06    9.37081e+05   -3.84260e+06   -3.78116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01920e+02   -3.09095e+01    5.06003e-06

           Step           Time
       13540000    27080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42457e+03    2.59389e+04    1.77892e+04    1.61339e+03   -4.33966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06683e+03    1.50532e+05    7.97499e+05   -4.44566e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18873e+04   -4.77753e+06    9.35904e+05   -3.84162e+06   -3.78109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01871e+02    1.94097e+01    4.97878e-06

           Step           Time
       13545000    27090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33955e+03    2.61371e+04    1.76796e+04    1.56101e+03   -4.44392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12981e+03    1.50490e+05    7.98196e+05   -4.44055e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26043e+04   -4.77497e+06    9.37198e+05   -3.83777e+06   -3.78111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01407e+02    3.28888e+01    4.99834e-06

           Step           Time
       13550000    27100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87170e+03    2.58407e+04    1.77802e+04    1.74061e+03   -4.55413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00867e+03    1.49775e+05    7.96663e+05   -4.44349e+04   -5.76850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20720e+04   -4.77574e+06    9.35390e+05   -3.84035e+06   -3.78104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.01673e+02   -1.78512e+01    5.00354e-06

           Step           Time
       13555000    27110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44724e+03    2.62184e+04    1.76673e+04    1.54014e+03   -4.37483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13027e+03    1.50727e+05    7.98546e+05   -4.44257e+04   -5.77422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18636e+04   -4.77888e+06    9.37552e+05   -3.84132e+06   -3.78102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.01590e+02    2.55081e+01    4.86851e-06

           Step           Time
       13560000    27120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36332e+03    2.65534e+04    1.77548e+04    1.64864e+03   -4.41756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11332e+03    1.50360e+05    7.97414e+05   -4.44230e+04   -5.77518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18382e+04   -4.78097e+06    9.37968e+05   -3.84300e+06   -3.78104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.01565e+02    1.18423e+01    4.87579e-06

           Step           Time
       13565000    27130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35122e+03    2.67302e+04    1.76910e+04    1.61001e+03   -4.42294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17524e+03    1.49656e+05    7.97207e+05   -4.43947e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21572e+04   -4.77543e+06    9.37033e+05   -3.83840e+06   -3.78096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.01309e+02    3.13091e+01    5.00319e-06

           Step           Time
       13570000    27140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36532e+03    2.58690e+04    1.76068e+04    1.56796e+03   -4.35143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96083e+03    1.50899e+05    7.94399e+05   -4.44673e+04   -5.76866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21079e+04   -4.77771e+06    9.35570e+05   -3.84214e+06   -3.78097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.01967e+02   -2.33427e+01    5.10271e-06

           Step           Time
       13575000    27150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79665e+03    2.59850e+04    1.76751e+04    1.67284e+03   -4.40597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08183e+03    1.50478e+05    7.89777e+05   -4.43809e+04   -5.75904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20910e+04   -4.77227e+06    9.40003e+05   -3.83226e+06   -3.78104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14110e+02   -2.01184e+02   -8.01219e+01    5.06016e-06

           Step           Time
       13580000    27160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40576e+03    2.61899e+04    1.77711e+04    1.53302e+03   -4.45367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05238e+03    1.50734e+05    7.99052e+05   -4.43883e+04   -5.77269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22012e+04   -4.77659e+06    9.33847e+05   -3.84275e+06   -3.78094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.01251e+02    3.50157e+01    5.03219e-06

           Step           Time
       13585000    27170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26233e+03    2.64566e+04    1.75851e+04    1.59216e+03   -4.48133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15780e+03    1.50726e+05    7.94133e+05   -4.44667e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17061e+04   -4.78070e+06    9.38995e+05   -3.84170e+06   -3.78094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.01962e+02   -1.39719e+01    4.98803e-06

           Step           Time
       13590000    27180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63636e+03    2.62744e+04    1.78869e+04    1.56139e+03   -4.57560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13650e+03    1.50535e+05    7.94367e+05   -4.44323e+04   -5.76602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21454e+04   -4.77449e+06    9.34737e+05   -3.83975e+06   -3.78090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.01650e+02   -1.28553e+01    5.09246e-06

           Step           Time
       13595000    27190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50211e+03    2.63782e+04    1.76598e+04    1.65702e+03   -4.51468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05191e+03    1.50401e+05    7.95123e+05   -4.43954e+04   -5.76782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22095e+04   -4.77575e+06    9.37715e+05   -3.83803e+06   -3.78090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.01315e+02   -4.24847e+00    4.93466e-06

           Step           Time
       13600000    27200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22494e+03    2.59920e+04    1.76276e+04    1.67190e+03   -4.42485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18550e+03    1.50548e+05    7.99788e+05   -4.44236e+04   -5.77350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22252e+04   -4.77708e+06    9.37274e+05   -3.83981e+06   -3.78083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.01571e+02    5.62600e+01    5.00663e-06

           Step           Time
       13605000    27210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47723e+03    2.57780e+04    1.77030e+04    1.56459e+03   -4.33867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04937e+03    1.50964e+05    7.96802e+05   -4.43489e+04   -5.76740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24920e+04   -4.77326e+06    9.34334e+05   -3.83893e+06   -3.78082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.00894e+02    4.90474e+00    5.04491e-06

           Step           Time
       13610000    27220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34629e+03    2.59061e+04    1.78473e+04    1.60787e+03   -4.40315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13247e+03    1.50167e+05    7.97102e+05   -4.44356e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19525e+04   -4.77775e+06    9.32523e+05   -3.84523e+06   -3.78078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11611e+02   -2.01680e+02    7.19196e+00    4.98480e-06

           Step           Time
       13615000    27230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44282e+03    2.60174e+04    1.77417e+04    1.64507e+03   -4.44745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20495e+03    1.50294e+05    7.95243e+05   -4.44131e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23023e+04   -4.77394e+06    9.37971e+05   -3.83597e+06   -3.78081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.01476e+02   -1.52742e+01    5.11955e-06

           Step           Time
       13620000    27240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47965e+03    2.63189e+04    1.76173e+04    1.57873e+03   -4.45044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27197e+03    1.50193e+05    7.97072e+05   -4.43279e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22394e+04   -4.77718e+06    9.37859e+05   -3.83932e+06   -3.78077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.00705e+02    2.49183e+01    5.08259e-06

           Step           Time
       13625000    27250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75092e+03    2.63926e+04    1.79383e+04    1.57401e+03   -4.49474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14218e+03    1.50445e+05    7.94373e+05   -4.43740e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21863e+04   -4.77502e+06    9.38930e+05   -3.83609e+06   -3.78077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.01122e+02   -3.68536e+01    5.05390e-06

           Step           Time
       13630000    27260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72031e+03    2.64883e+04    1.75726e+04    1.58479e+03   -4.52467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02802e+03    1.50120e+05    7.94439e+05   -4.43403e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20970e+04   -4.77349e+06    9.33831e+05   -3.83966e+06   -3.78072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.00817e+02   -6.03534e+01    4.93549e-06

           Step           Time
       13635000    27270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18325e+03    2.60104e+04    1.76822e+04    1.50611e+03   -4.36484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17128e+03    1.50073e+05    7.98402e+05   -4.44213e+04   -5.77379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19639e+04   -4.77958e+06    9.32707e+05   -3.84687e+06   -3.78072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11672e+02   -2.01551e+02    3.12417e+01    5.00021e-06

           Step           Time
       13640000    27280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53198e+03    2.59131e+04    1.78376e+04    1.57169e+03   -4.42665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18076e+03    1.49857e+05    7.96583e+05   -4.44146e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21667e+04   -4.77858e+06    9.35963e+05   -3.84262e+06   -3.78066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.01489e+02   -6.23012e+00    5.03245e-06

           Step           Time
       13645000    27290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54765e+03    2.57493e+04    1.76271e+04    1.58853e+03   -4.42011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11868e+03    1.50256e+05    7.97378e+05   -4.44295e+04   -5.77288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18862e+04   -4.77957e+06    9.33389e+05   -3.84619e+06   -3.78060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11900e+02   -2.01624e+02    2.11771e+01    4.95033e-06

           Step           Time
       13650000    27300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43748e+03    2.60266e+04    1.76623e+04    1.53060e+03   -4.41915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04363e+03    1.50177e+05    7.93917e+05   -4.44052e+04   -5.76780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19831e+04   -4.77785e+06    9.33728e+05   -3.84412e+06   -3.78059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12013e+02   -2.01404e+02   -5.83484e+01    5.05387e-06

           Step           Time
       13655000    27310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37023e+03    2.58707e+04    1.75778e+04    1.62291e+03   -4.39317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19597e+03    1.50618e+05    7.98163e+05   -4.43726e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22709e+04   -4.77553e+06    9.38862e+05   -3.83667e+06   -3.78068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.01109e+02    2.41317e+01    5.03373e-06

           Step           Time
       13660000    27320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49412e+03    2.56234e+04    1.76796e+04    1.53441e+03   -4.40993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23811e+03    1.50074e+05    7.98811e+05   -4.44599e+04   -5.77644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18924e+04   -4.78196e+06    9.39140e+05   -3.84282e+06   -3.78065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.01900e+02    2.78147e+01    5.00571e-06

           Step           Time
       13665000    27330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34889e+03    2.62753e+04    1.78355e+04    1.57461e+03   -4.42216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21246e+03    1.50809e+05    7.95802e+05   -4.44335e+04   -5.76594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22370e+04   -4.77271e+06    9.35579e+05   -3.83713e+06   -3.78054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.01661e+02    1.87952e+01    4.94455e-06

           Step           Time
       13670000    27340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22150e+03    2.65087e+04    1.76938e+04    1.68610e+03   -4.38423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14915e+03    1.50002e+05    7.95820e+05   -4.44157e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18322e+04   -4.77707e+06    9.36451e+05   -3.84062e+06   -3.78061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01499e+02   -2.40052e+01    5.00752e-06

           Step           Time
       13675000    27350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99834e+03    2.66053e+04    1.77970e+04    1.60624e+03   -4.52737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07857e+03    1.49954e+05    7.95434e+05   -4.43743e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23432e+04   -4.77471e+06    9.39273e+05   -3.83544e+06   -3.78051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13866e+02   -2.01125e+02   -5.77799e+01    5.06971e-06

           Step           Time
       13680000    27360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52245e+03    2.56865e+04    1.78780e+04    1.46053e+03   -4.44429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03159e+03    1.50560e+05    7.96602e+05   -4.43930e+04   -5.76909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22113e+04   -4.77597e+06    9.32877e+05   -3.84309e+06   -3.78048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11729e+02   -2.01294e+02   -4.14633e+01    4.98095e-06

           Step           Time
       13685000    27370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46088e+03    2.58438e+04    1.76482e+04    1.48894e+03   -4.30758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25517e+03    1.50674e+05    7.98405e+05   -4.44500e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18623e+04   -4.77598e+06    9.37913e+05   -3.83806e+06   -3.78049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.01811e+02    3.14556e+01    5.13876e-06

           Step           Time
       13690000    27380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64911e+03    2.59205e+04    1.76011e+04    1.58460e+03   -4.38432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21158e+03    1.49932e+05    7.99090e+05   -4.43571e+04   -5.77486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22713e+04   -4.77934e+06    9.36415e+05   -3.84293e+06   -3.78044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.00969e+02    2.05106e+00    5.15395e-06

           Step           Time
       13695000    27390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23224e+03    2.63792e+04    1.76479e+04    1.42146e+03   -4.46736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06963e+03    1.50678e+05    7.96640e+05   -4.43832e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22617e+04   -4.77631e+06    9.34730e+05   -3.84158e+06   -3.78041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.01206e+02   -1.79806e+01    4.86899e-06

Writing checkpoint, step 13697900 at Sun Mar 24 21:06:56 2024


           Step           Time
       13700000    27400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46167e+03    2.67318e+04    1.75623e+04    1.56870e+03   -4.49049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03930e+03    1.50320e+05    7.95486e+05   -4.43968e+04   -5.76957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25028e+04   -4.77679e+06    9.39413e+05   -3.83738e+06   -3.78040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13913e+02   -2.01328e+02   -2.11930e+01    5.01061e-06

           Step           Time
       13705000    27410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27666e+03    2.60621e+04    1.79576e+04    1.62412e+03   -4.49459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11306e+03    1.51052e+05    7.95717e+05   -4.44099e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23494e+04   -4.77695e+06    9.34639e+05   -3.84232e+06   -3.78033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.01447e+02   -1.91686e+01    4.93982e-06

           Step           Time
       13710000    27420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58990e+03    2.64869e+04    1.77941e+04    1.60028e+03   -4.49776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09572e+03    1.50159e+05    7.94312e+05   -4.43993e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20856e+04   -4.77632e+06    9.39028e+05   -3.83730e+06   -3.78032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.01351e+02   -1.64453e+01    5.03993e-06

           Step           Time
       13715000    27430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54546e+03    2.60447e+04    1.77563e+04    1.63213e+03   -4.43982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04049e+03    1.50888e+05    7.95436e+05   -4.44603e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20472e+04   -4.78143e+06    9.36738e+05   -3.84469e+06   -3.78034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.01904e+02   -4.17332e+01    4.85553e-06

           Step           Time
       13720000    27440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35804e+03    2.62304e+04    1.76420e+04    1.42436e+03   -4.21757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15521e+03    1.50266e+05    8.00340e+05   -4.44634e+04   -5.77516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22885e+04   -4.77814e+06    9.37019e+05   -3.84112e+06   -3.78027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.01932e+02    9.04289e+01    5.06947e-06

           Step           Time
       13725000    27450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50916e+03    2.60917e+04    1.75475e+04    1.57828e+03   -4.40460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19717e+03    1.51059e+05    7.93305e+05   -4.43965e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23724e+04   -4.77558e+06    9.33966e+05   -3.84161e+06   -3.78020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12093e+02   -2.01325e+02   -5.49405e+01    4.88897e-06

           Step           Time
       13730000    27460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21841e+03    2.62788e+04    1.79148e+04    1.61666e+03   -4.40367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12316e+03    1.50792e+05    7.97497e+05   -4.43663e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21570e+04   -4.77520e+06    9.36770e+05   -3.83843e+06   -3.78029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01052e+02    1.71686e+00    4.84917e-06

           Step           Time
       13735000    27470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33394e+03    2.60614e+04    1.76626e+04    1.66253e+03   -4.35757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10864e+03    1.50386e+05    7.95286e+05   -4.44148e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21509e+04   -4.77666e+06    9.34399e+05   -3.84226e+06   -3.78014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.01491e+02   -1.66266e+01    4.94987e-06

           Step           Time
       13740000    27480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34131e+03    2.63029e+04    1.78092e+04    1.66819e+03   -4.35584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13279e+03    1.50485e+05    7.95804e+05   -4.44114e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19727e+04   -4.77607e+06    9.38954e+05   -3.83712e+06   -3.78025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.01461e+02    1.57580e+01    4.90883e-06

           Step           Time
       13745000    27490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62805e+03    2.61191e+04    1.79169e+04    1.57468e+03   -4.43585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09863e+03    1.50627e+05    7.93165e+05   -4.42945e+04   -5.76046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24174e+04   -4.76964e+06    9.34921e+05   -3.83472e+06   -3.78015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.00403e+02   -4.60900e+01    4.98152e-06

           Step           Time
       13750000    27500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54267e+03    2.57319e+04    1.78460e+04    1.60169e+03   -4.37252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03932e+03    1.50139e+05    7.95975e+05   -4.43564e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24566e+04   -4.77405e+06    9.33252e+05   -3.84079e+06   -3.78015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11854e+02   -2.00963e+02   -2.03665e+01    4.87344e-06

           Step           Time
       13755000    27510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48047e+03    2.61497e+04    1.79207e+04    1.63538e+03   -4.54237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09650e+03    1.50819e+05    7.98496e+05   -4.43744e+04   -5.77468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20397e+04   -4.77896e+06    9.35676e+05   -3.84329e+06   -3.78007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.01125e+02    9.25113e+00    4.97922e-06

           Step           Time
       13760000    27520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56170e+03    2.60295e+04    1.76887e+04    1.61042e+03   -4.43989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09079e+03    1.50289e+05    7.93082e+05   -4.43352e+04   -5.76484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23805e+04   -4.77488e+06    9.34502e+05   -3.84038e+06   -3.78012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.00771e+02   -7.05045e+01    4.99806e-06

           Step           Time
       13765000    27530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43454e+03    2.62945e+04    1.77804e+04    1.60845e+03   -4.43002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15423e+03    1.50128e+05    7.97904e+05   -4.44132e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23780e+04   -4.77390e+06    9.35641e+05   -3.83826e+06   -3.78000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.01477e+02    4.01683e+01    4.81877e-06

           Step           Time
       13770000    27540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34011e+03    2.64281e+04    1.77433e+04    1.63199e+03   -4.43031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19876e+03    1.49744e+05    7.93375e+05   -4.43494e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25328e+04   -4.77601e+06    9.34611e+05   -3.84140e+06   -3.78006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.00899e+02   -7.72506e+01    5.05365e-06

           Step           Time
       13775000    27550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07585e+03    2.59559e+04    1.79327e+04    1.63621e+03   -4.46492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26373e+03    1.50184e+05    7.97659e+05   -4.44630e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19244e+04   -4.77920e+06    9.36620e+05   -3.84258e+06   -3.78009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.01929e+02    5.84098e+01    5.05128e-06

           Step           Time
       13780000    27560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23046e+03    2.57446e+04    1.78784e+04    1.63257e+03   -4.46667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32978e+03    1.50529e+05    7.90329e+05   -4.44231e+04   -5.76312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20813e+04   -4.77626e+06    9.34124e+05   -3.84213e+06   -3.78002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.01566e+02   -5.80501e+01    5.06407e-06

           Step           Time
       13785000    27570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28511e+03    2.58946e+04    1.78504e+04    1.67398e+03   -4.45989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26934e+03    1.50467e+05    7.92575e+05   -4.43585e+04   -5.76510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21979e+04   -4.77570e+06    9.36369e+05   -3.83933e+06   -3.78006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.00981e+02   -3.40393e+01    4.98834e-06

           Step           Time
       13790000    27580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52105e+03    2.61284e+04    1.78905e+04    1.58246e+03   -4.46784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06791e+03    1.49903e+05    7.98980e+05   -4.44404e+04   -5.76774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25240e+04   -4.77205e+06    9.36319e+05   -3.83574e+06   -3.78002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01724e+02    7.99458e+01    4.97291e-06

           Step           Time
       13795000    27590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58284e+03    2.62219e+04    1.76281e+04    1.54044e+03   -4.47836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93139e+03    1.50494e+05    8.00446e+05   -4.44546e+04   -5.77753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23545e+04   -4.78026e+06    9.36467e+05   -3.84380e+06   -3.77994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.01852e+02    2.71519e+01    4.99506e-06

           Step           Time
       13800000    27600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45989e+03    2.61893e+04    1.77179e+04    1.59219e+03   -4.45764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13506e+03    1.49639e+05    8.00892e+05   -4.44865e+04   -5.77556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21503e+04   -4.77872e+06    9.35885e+05   -3.84284e+06   -3.77997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.02141e+02    5.42037e+01    5.12076e-06

           Step           Time
       13805000    27610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43767e+03    2.64372e+04    1.77431e+04    1.65677e+03   -4.50484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10952e+03    1.49785e+05    7.96924e+05   -4.43994e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22740e+04   -4.77498e+06    9.36122e+05   -3.83886e+06   -3.77988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.01351e+02    1.97660e+01    5.15172e-06

           Step           Time
       13810000    27620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37079e+03    2.58821e+04    1.79041e+04    1.64761e+03   -4.56831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18003e+03    1.50190e+05    7.97461e+05   -4.43891e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19623e+04   -4.77827e+06    9.38185e+05   -3.84009e+06   -3.77987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.01258e+02   -1.62550e+00    4.91752e-06

           Step           Time
       13815000    27630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23426e+03    2.61304e+04    1.77793e+04    1.66766e+03   -4.41478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22610e+03    1.50571e+05    8.00050e+05   -4.43141e+04   -5.77398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22385e+04   -4.77682e+06    9.36971e+05   -3.83985e+06   -3.77986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.00580e+02    3.99014e+01    4.87030e-06

           Step           Time
       13820000    27640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56727e+03    2.60131e+04    1.76419e+04    1.63069e+03   -4.50145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15246e+03    1.50278e+05    7.94078e+05   -4.43377e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19049e+04   -4.77751e+06    9.36905e+05   -3.84061e+06   -3.77982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.00793e+02   -5.22711e+01    4.87014e-06

           Step           Time
       13825000    27650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54967e+03    2.60275e+04    1.75125e+04    1.63399e+03   -4.40294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18381e+03    1.50469e+05    7.98019e+05   -4.43889e+04   -5.77228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21617e+04   -4.77751e+06    9.33857e+05   -3.84365e+06   -3.77976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12056e+02   -2.01257e+02    2.75229e+01    4.87254e-06

           Step           Time
       13830000    27660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72175e+03    2.64677e+04    1.77655e+04    1.62830e+03   -4.40365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05467e+03    1.49949e+05    7.92644e+05   -4.43647e+04   -5.76298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21092e+04   -4.77341e+06    9.38266e+05   -3.83515e+06   -3.77980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.01038e+02   -4.57642e+01    4.88280e-06

           Step           Time
       13835000    27670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56481e+03    2.61106e+04    1.77137e+04    1.64180e+03   -4.41684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19075e+03    1.50690e+05    7.95145e+05   -4.43636e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24845e+04   -4.77192e+06    9.37276e+05   -3.83464e+06   -3.77973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.01027e+02    1.05484e+01    4.97788e-06

           Step           Time
       13840000    27680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58202e+03    2.58385e+04    1.75805e+04    1.65391e+03   -4.51044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08553e+03    1.50170e+05    7.95756e+05   -4.44797e+04   -5.77082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20742e+04   -4.77907e+06    9.36631e+05   -3.84244e+06   -3.77974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.02080e+02   -5.07124e+00    4.99316e-06

           Step           Time
       13845000    27690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42054e+03    2.59692e+04    1.76960e+04    1.56838e+03   -4.53352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15263e+03    1.50521e+05    7.98992e+05   -4.43949e+04   -5.77702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20835e+04   -4.78155e+06    9.36101e+05   -3.84545e+06   -3.77965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.01311e+02    1.16089e+01    4.96130e-06

           Step           Time
       13850000    27700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66274e+03    2.56489e+04    1.76563e+04    1.58170e+03   -4.55636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15803e+03    1.50535e+05    7.98407e+05   -4.43864e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18897e+04   -4.77601e+06    9.38520e+05   -3.83749e+06   -3.77970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.01234e+02    1.78623e+01    5.05221e-06

           Step           Time
       13855000    27710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38183e+03    2.59606e+04    1.78546e+04    1.61010e+03   -4.44936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15663e+03    1.50553e+05    7.94064e+05   -4.43823e+04   -5.76419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20953e+04   -4.77335e+06    9.35608e+05   -3.83774e+06   -3.77958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.01197e+02   -2.42035e+01    4.94944e-06

           Step           Time
       13860000    27720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40192e+03    2.58919e+04    1.75176e+04    1.61177e+03   -4.38023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20333e+03    1.50402e+05    7.96326e+05   -4.44003e+04   -5.76768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22156e+04   -4.77490e+06    9.32998e+05   -3.84190e+06   -3.77956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11769e+02   -2.01360e+02    8.61763e+00    4.97821e-06

           Step           Time
       13865000    27730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61295e+03    2.62240e+04    1.77212e+04    1.60241e+03   -4.45627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20527e+03    1.49679e+05    7.94220e+05   -4.43856e+04   -5.76674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21646e+04   -4.77615e+06    9.34055e+05   -3.84210e+06   -3.77954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.01227e+02   -5.84605e+01    4.96444e-06

           Step           Time
       13870000    27740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72255e+03    2.60318e+04    1.75723e+04    1.58696e+03   -4.48124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05244e+03    1.50184e+05    7.96064e+05   -4.43517e+04   -5.76991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21593e+04   -4.77737e+06    9.36511e+05   -3.84086e+06   -3.77945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.00920e+02   -4.63479e+01    5.07838e-06

           Step           Time
       13875000    27750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62301e+03    2.60701e+04    1.75719e+04    1.56447e+03   -4.40461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09282e+03    1.50600e+05    7.95341e+05   -4.43748e+04   -5.76812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23141e+04   -4.77572e+06    9.36557e+05   -3.83917e+06   -3.77944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.01129e+02   -4.11647e+01    4.95591e-06

           Step           Time
       13880000    27760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39054e+03    2.60902e+04    1.76467e+04    1.65094e+03   -4.42372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13694e+03    1.50425e+05    7.96471e+05   -4.44279e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21786e+04   -4.77860e+06    9.36009e+05   -3.84259e+06   -3.77945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.01610e+02   -1.26814e+01    4.93840e-06

           Step           Time
       13885000    27770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31117e+03    2.63155e+04    1.78315e+04    1.65976e+03   -4.46174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21243e+03    1.50383e+05    7.95681e+05   -4.44182e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21203e+04   -4.77800e+06    9.35667e+05   -3.84233e+06   -3.77945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.01523e+02   -1.43784e+01    4.91831e-06

           Step           Time
       13890000    27780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31575e+03    2.61486e+04    1.78197e+04    1.63697e+03   -4.38633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12369e+03    1.50017e+05    7.95980e+05   -4.44080e+04   -5.76956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22808e+04   -4.77703e+06    9.37417e+05   -3.83961e+06   -3.77942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.01430e+02    4.35117e+00    5.01758e-06

Writing checkpoint, step 13893800 at Sun Mar 24 21:21:56 2024


           Step           Time
       13895000    27790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92823e+03    2.65125e+04    1.79926e+04    1.60465e+03   -4.40871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11715e+03    1.50224e+05    7.98138e+05   -4.44001e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24483e+04   -4.77299e+06    9.38672e+05   -3.83432e+06   -3.77938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.01358e+02    3.27440e+01    4.95809e-06

           Step           Time
       13900000    27800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42258e+03    2.62279e+04    1.77709e+04    1.67882e+03   -4.40742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23628e+03    1.50675e+05    7.97475e+05   -4.44104e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22544e+04   -4.77620e+06    9.36576e+05   -3.83963e+06   -3.77944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.01452e+02    1.85497e+01    4.94574e-06

           Step           Time
       13905000    27810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56153e+03    2.58982e+04    1.75147e+04    1.59346e+03   -4.34248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15799e+03    1.50680e+05    7.97004e+05   -4.43504e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23710e+04   -4.77532e+06    9.37027e+05   -3.83829e+06   -3.77938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.00908e+02   -2.20296e+01    4.98401e-06

           Step           Time
       13910000    27820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75775e+03    2.59083e+04    1.77476e+04    1.64334e+03   -4.37049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16124e+03    1.50269e+05    7.93202e+05   -4.43766e+04   -5.76408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23895e+04   -4.77374e+06    9.38265e+05   -3.83548e+06   -3.77930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.01146e+02   -3.68265e+01    5.08409e-06

           Step           Time
       13915000    27830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33253e+03    2.65529e+04    1.78701e+04    1.60222e+03   -4.37319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28831e+03    1.50113e+05    7.94429e+05   -4.43734e+04   -5.76336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24981e+04   -4.77143e+06    9.37001e+05   -3.83442e+06   -3.77924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01116e+02    3.40166e+00    5.02713e-06

           Step           Time
       13920000    27840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29550e+03    2.65090e+04    1.74504e+04    1.67437e+03   -4.32945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19556e+03    1.50728e+05    7.96572e+05   -4.44567e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26000e+04   -4.77654e+06    9.39016e+05   -3.83753e+06   -3.77927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.01871e+02    4.84109e+01    5.06801e-06

           Step           Time
       13925000    27850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54504e+03    2.62809e+04    1.76803e+04    1.65054e+03   -4.52798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01937e+03    1.50140e+05    7.93787e+05   -4.44285e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22914e+04   -4.77756e+06    9.37734e+05   -3.83983e+06   -3.77923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.01616e+02   -2.50444e+01    4.95943e-06

           Step           Time
       13930000    27860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38401e+03    2.65592e+04    1.78131e+04    1.61464e+03   -4.43118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16328e+03    1.50060e+05    7.95754e+05   -4.44150e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21646e+04   -4.77737e+06    9.38574e+05   -3.83880e+06   -3.77916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.01493e+02   -2.23270e+00    5.04463e-06

           Step           Time
       13935000    27870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14116e+03    2.57738e+04    1.76601e+04    1.56226e+03   -4.53922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13229e+03    1.50658e+05    7.99382e+05   -4.43953e+04   -5.77752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19016e+04   -4.78224e+06    9.37944e+05   -3.84430e+06   -3.77922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.01314e+02    3.01151e+01    5.05783e-06

           Step           Time
       13940000    27880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52585e+03    2.63002e+04    1.75732e+04    1.61071e+03   -4.41402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17208e+03    1.50487e+05    7.95756e+05   -4.43873e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21324e+04   -4.77650e+06    9.40394e+05   -3.83611e+06   -3.77918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14241e+02   -2.01242e+02   -1.46498e+01    5.01000e-06

           Step           Time
       13945000    27890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44268e+03    2.61638e+04    1.75427e+04    1.57502e+03   -4.41479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04147e+03    1.50187e+05    8.00265e+05   -4.44702e+04   -5.77906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23226e+04   -4.78241e+06    9.35792e+05   -3.84661e+06   -3.77911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01994e+02    4.02135e+01    5.08134e-06

           Step           Time
       13950000    27900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45384e+03    2.61634e+04    1.75040e+04    1.69838e+03   -4.37381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18739e+03    1.50435e+05    7.93049e+05   -4.44433e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22056e+04   -4.77886e+06    9.35336e+05   -3.84353e+06   -3.77907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.01749e+02   -4.39031e+01    4.95973e-06

           Step           Time
       13955000    27910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62137e+03    2.61746e+04    1.76263e+04    1.59289e+03   -4.24497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17333e+03    1.50099e+05    7.95863e+05   -4.43832e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23613e+04   -4.77480e+06    9.38749e+05   -3.83605e+06   -3.77902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.01205e+02    2.66362e+00    5.11659e-06

           Step           Time
       13960000    27920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61310e+03    2.59112e+04    1.79107e+04    1.70153e+03   -4.54077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17094e+03    1.50585e+05    7.95194e+05   -4.43943e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22979e+04   -4.77877e+06    9.36535e+05   -3.84223e+06   -3.77903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.01305e+02   -4.00296e+01    5.05152e-06

           Step           Time
       13965000    27930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64796e+03    2.58706e+04    1.77299e+04    1.57284e+03   -4.40652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15633e+03    1.50272e+05    7.98218e+05   -4.44370e+04   -5.77229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22073e+04   -4.77746e+06    9.38796e+05   -3.83866e+06   -3.77902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.01693e+02    3.69339e+01    5.06284e-06

           Step           Time
       13970000    27940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38710e+03    2.58206e+04    1.77413e+04    1.65162e+03   -4.48285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12556e+03    1.49857e+05    7.99839e+05   -4.43470e+04   -5.77634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21408e+04   -4.78061e+06    9.36262e+05   -3.84435e+06   -3.77901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.00878e+02    2.90959e+01    4.99062e-06

           Step           Time
       13975000    27950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42628e+03    2.66630e+04    1.75265e+04    1.59627e+03   -4.37213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10254e+03    1.50048e+05    7.95389e+05   -4.43872e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22517e+04   -4.77688e+06    9.37666e+05   -3.83922e+06   -3.77899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.01242e+02   -3.36519e+01    4.92773e-06

           Step           Time
       13980000    27960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84154e+03    2.67879e+04    1.76376e+04    1.62010e+03   -4.36356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13204e+03    1.49723e+05    7.90449e+05   -4.43488e+04   -5.75750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24540e+04   -4.76957e+06    9.37585e+05   -3.83198e+06   -3.77894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.00894e+02   -5.89149e+01    4.97501e-06

           Step           Time
       13985000    27970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43650e+03    2.63689e+04    1.78187e+04    1.63179e+03   -4.37392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05651e+03    1.50231e+05    7.98399e+05   -4.43798e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22909e+04   -4.77511e+06    9.36699e+05   -3.83842e+06   -3.77893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.01174e+02    8.33963e+00    5.00496e-06

           Step           Time
       13990000    27980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34912e+03    2.61000e+04    1.78298e+04    1.66660e+03   -4.45093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04098e+03    1.50428e+05    7.92624e+05   -4.43961e+04   -5.76790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22539e+04   -4.77845e+06    9.35779e+05   -3.84267e+06   -3.77899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.01322e+02   -7.09623e+01    5.12801e-06

           Step           Time
       13995000    27990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54669e+03    2.60541e+04    1.77065e+04    1.59384e+03   -4.39918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14750e+03    1.50151e+05    7.96546e+05   -4.44439e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20504e+04   -4.77905e+06    9.35803e+05   -3.84324e+06   -3.77889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.01755e+02    1.80045e+00    4.96861e-06

           Step           Time
       14000000    28000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96536e+03    2.59931e+04    1.80251e+04    1.55840e+03   -4.53767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06132e+03    1.49590e+05    7.98198e+05   -4.43698e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24996e+04   -4.77398e+06    9.41053e+05   -3.83293e+06   -3.77890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14461e+02   -2.01084e+02   -3.98137e+00    5.05677e-06

           Step           Time
       14005000    28010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56430e+03    2.63641e+04    1.76615e+04    1.57220e+03   -4.37305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15946e+03    1.50324e+05    7.93531e+05   -4.43175e+04   -5.76515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.77444e+06    9.36023e+05   -3.83842e+06   -3.77881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.00610e+02   -9.02285e+01    4.91218e-06

           Step           Time
       14010000    28020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53968e+03    2.61255e+04    1.78336e+04    1.57833e+03   -4.40455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22768e+03    1.50524e+05    7.99051e+05   -4.44136e+04   -5.77521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19105e+04   -4.77923e+06    9.39599e+05   -3.83963e+06   -3.77881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.01481e+02    5.01066e+01    5.08309e-06

           Step           Time
       14015000    28030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42125e+03    2.61049e+04    1.78197e+04    1.51471e+03   -4.48449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13266e+03    1.50210e+05    8.00671e+05   -4.44418e+04   -5.77612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23761e+04   -4.77879e+06    9.36203e+05   -3.84259e+06   -3.77880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.01736e+02    7.55973e+01    4.93422e-06

           Step           Time
       14020000    28040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30151e+03    2.60306e+04    1.76401e+04    1.58035e+03   -4.52305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17287e+03    1.50415e+05    7.95616e+05   -4.43510e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25085e+04   -4.77561e+06    9.35443e+05   -3.84017e+06   -3.77877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.00914e+02   -1.32057e+01    5.01015e-06

           Step           Time
       14025000    28050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50258e+03    2.63362e+04    1.77229e+04    1.60120e+03   -4.42347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02592e+03    1.50035e+05    7.98387e+05   -4.43781e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20953e+04   -4.77942e+06    9.39694e+05   -3.83972e+06   -3.77876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.01159e+02   -1.17168e+01    5.06665e-06

           Step           Time
       14030000    28060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41522e+03    2.61751e+04    1.77878e+04    1.54325e+03   -4.43954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18394e+03    1.49823e+05    7.98868e+05   -4.44283e+04   -5.77041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20327e+04   -4.77545e+06    9.35329e+05   -3.84012e+06   -3.77874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.01614e+02    4.12265e+01    4.84766e-06

           Step           Time
       14035000    28070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67406e+03    2.58955e+04    1.77068e+04    1.56049e+03   -4.40114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07854e+03    1.49880e+05    7.99705e+05   -4.44169e+04   -5.77283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20541e+04   -4.77709e+06    9.36602e+05   -3.84049e+06   -3.77877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.01511e+02    2.82644e+01    4.96114e-06

           Step           Time
       14040000    28080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60928e+03    2.64734e+04    1.75264e+04    1.48362e+03   -4.42311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17704e+03    1.50592e+05    7.97203e+05   -4.44102e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23564e+04   -4.77511e+06    9.37406e+05   -3.83771e+06   -3.77872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.01450e+02    2.44629e+01    5.04525e-06

           Step           Time
       14045000    28090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22245e+03    2.58567e+04    1.76362e+04    1.52244e+03   -4.38343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23029e+03    1.50568e+05    7.97193e+05   -4.44400e+04   -5.77463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21289e+04   -4.78109e+06    9.35068e+05   -3.84603e+06   -3.77869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01720e+02    1.71904e+01    4.95979e-06

           Step           Time
       14050000    28100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69360e+03    2.64628e+04    1.77552e+04    1.62121e+03   -4.40306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20827e+03    1.50493e+05    7.97703e+05   -4.44021e+04   -5.77012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19515e+04   -4.77504e+06    9.36182e+05   -3.83886e+06   -3.77863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.01377e+02    3.51602e+01    4.94570e-06

           Step           Time
       14055000    28110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57208e+03    2.61826e+04    1.78330e+04    1.54599e+03   -4.48637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22890e+03    1.50419e+05    7.95243e+05   -4.43948e+04   -5.76552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21730e+04   -4.77320e+06    9.35063e+05   -3.83814e+06   -3.77866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.01311e+02    5.63681e+00    5.00681e-06

           Step           Time
       14060000    28120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46452e+03    2.63152e+04    1.78344e+04    1.62442e+03   -4.42583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19751e+03    1.49993e+05    7.96491e+05   -4.43652e+04   -5.77057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77730e+06    9.36331e+05   -3.84097e+06   -3.77858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01042e+02   -3.43611e+01    4.91753e-06

           Step           Time
       14065000    28130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40879e+03    2.61357e+04    1.78467e+04    1.59354e+03   -4.43834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18603e+03    1.50446e+05    7.99160e+05   -4.43558e+04   -5.76943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23831e+04   -4.77307e+06    9.34962e+05   -3.83811e+06   -3.77861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.00957e+02    3.77689e+01    4.93107e-06

           Step           Time
       14070000    28140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59387e+03    2.58908e+04    1.76139e+04    1.56113e+03   -4.41248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08094e+03    1.50015e+05    7.93826e+05   -4.44477e+04   -5.76602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21245e+04   -4.77618e+06    9.36327e+05   -3.83985e+06   -3.77860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.01790e+02   -3.67270e+01    4.95623e-06

           Step           Time
       14075000    28150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15981e+03    2.62073e+04    1.78717e+04    1.53453e+03   -4.44422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18198e+03    1.50510e+05    7.96680e+05   -4.44272e+04   -5.77199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18387e+04   -4.77888e+06    9.34520e+05   -3.84436e+06   -3.77856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12278e+02   -2.01604e+02    2.44419e+01    4.76275e-06

           Step           Time
       14080000    28160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18645e+03    2.65194e+04    1.77036e+04    1.62255e+03   -4.52839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23014e+03    1.49853e+05    7.95643e+05   -4.42886e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21153e+04   -4.77417e+06    9.38107e+05   -3.83606e+06   -3.77857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.00349e+02   -3.91583e+01    4.98267e-06

Writing checkpoint, step 14081800 at Sun Mar 24 21:36:56 2024


           Step           Time
       14085000    28170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57929e+03    2.60509e+04    1.76878e+04    1.64844e+03   -4.38141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07132e+03    1.49922e+05    7.95528e+05   -4.43722e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20437e+04   -4.77438e+06    9.39257e+05   -3.83512e+06   -3.77854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.01106e+02   -1.17923e+01    4.94674e-06

           Step           Time
       14090000    28180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29896e+03    2.64196e+04    1.77079e+04    1.68589e+03   -4.43807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18221e+03    1.50298e+05    7.95634e+05   -4.43175e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22892e+04   -4.77479e+06    9.39664e+05   -3.83513e+06   -3.77854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13997e+02   -2.00610e+02   -3.08980e+01    5.03732e-06

           Step           Time
       14095000    28190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12521e+03    2.66974e+04    1.76091e+04    1.53305e+03   -4.55391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31828e+03    1.49950e+05    7.94269e+05   -4.44018e+04   -5.76522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20730e+04   -4.77461e+06    9.37484e+05   -3.83712e+06   -3.77854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01373e+02    1.47463e+01    4.93332e-06

           Step           Time
       14100000    28200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17970e+03    2.61293e+04    1.77710e+04    1.61275e+03   -4.35403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17775e+03    1.50034e+05    7.98613e+05   -4.43680e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21972e+04   -4.77694e+06    9.35322e+05   -3.84161e+06   -3.77846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.01067e+02    7.46712e+00    5.22538e-06

           Step           Time
       14105000    28210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65930e+03    2.57120e+04    1.77949e+04    1.55842e+03   -4.35955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19705e+03    1.50897e+05    7.98097e+05   -4.43566e+04   -5.77266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22631e+04   -4.77720e+06    9.35138e+05   -3.84206e+06   -3.77844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.00964e+02   -1.94353e+01    4.98217e-06

           Step           Time
       14110000    28220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48354e+03    2.58062e+04    1.76860e+04    1.58315e+03   -4.44371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06304e+03    1.50183e+05    7.99883e+05   -4.44590e+04   -5.77590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21516e+04   -4.77996e+06    9.37900e+05   -3.84206e+06   -3.77846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.01892e+02    5.20386e+01    5.02355e-06

           Step           Time
       14115000    28230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69108e+03    2.58157e+04    1.76279e+04    1.65439e+03   -4.45608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14020e+03    1.49935e+05    7.92398e+05   -4.44358e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22426e+04   -4.77902e+06    9.36502e+05   -3.84252e+06   -3.77838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.01682e+02   -6.71857e+01    4.92171e-06

           Step           Time
       14120000    28240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52367e+03    2.57399e+04    1.78193e+04    1.52888e+03   -4.50645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13664e+03    1.50036e+05    7.96418e+05   -4.44835e+04   -5.77298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18342e+04   -4.78093e+06    9.33852e+05   -3.84708e+06   -3.77840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.02115e+02   -8.37726e+00    4.85925e-06

           Step           Time
       14125000    28250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50517e+03    2.58794e+04    1.75414e+04    1.52423e+03   -4.41207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16677e+03    1.50419e+05    8.00262e+05   -4.44601e+04   -5.77442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21127e+04   -4.77788e+06    9.36840e+05   -3.84104e+06   -3.77835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.01902e+02    7.34904e+01    4.80024e-06

           Step           Time
       14130000    28260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50012e+03    2.62865e+04    1.75934e+04    1.64271e+03   -4.43324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29624e+03    1.49702e+05    7.95520e+05   -4.44274e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22879e+04   -4.77496e+06    9.34022e+05   -3.84094e+06   -3.77830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.01606e+02    5.06615e+01    4.99525e-06

           Step           Time
       14135000    28270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69335e+03    2.60022e+04    1.74502e+04    1.60136e+03   -4.35644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03861e+03    1.50445e+05    7.91738e+05   -4.43870e+04   -5.76400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24389e+04   -4.77534e+06    9.36334e+05   -3.83900e+06   -3.77830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.01239e+02   -9.54676e+01    4.94233e-06

           Step           Time
       14140000    28280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59866e+03    2.60899e+04    1.77784e+04    1.63774e+03   -4.52419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06244e+03    1.49857e+05    7.93806e+05   -4.43955e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22639e+04   -4.77987e+06    9.35963e+05   -3.84391e+06   -3.77832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.01316e+02   -5.59748e+01    4.78877e-06

           Step           Time
       14145000    28290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69631e+03    2.62441e+04    1.76548e+04    1.55946e+03   -4.32024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13612e+03    1.49448e+05    7.97817e+05   -4.44387e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20056e+04   -4.77793e+06    9.35213e+05   -3.84272e+06   -3.77824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.01708e+02   -9.36734e+00    4.94623e-06

           Step           Time
       14150000    28300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37405e+03    2.63177e+04    1.76541e+04    1.55755e+03   -4.40333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16283e+03    1.49990e+05    8.00407e+05   -4.44178e+04   -5.77287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23330e+04   -4.77590e+06    9.38588e+05   -3.83731e+06   -3.77825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.01519e+02    7.19114e+01    4.87816e-06

           Step           Time
       14155000    28310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56105e+03    2.57701e+04    1.76282e+04    1.66275e+03   -4.42139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15777e+03    1.50596e+05    7.96021e+05   -4.43890e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19747e+04   -4.78036e+06    9.35630e+05   -3.84473e+06   -3.77817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.01257e+02   -5.70132e+01    4.92886e-06

           Step           Time
       14160000    28320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60039e+03    2.65042e+04    1.75676e+04    1.57338e+03   -4.46997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25595e+03    1.50020e+05    7.94421e+05   -4.43968e+04   -5.76444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77318e+06    9.34379e+05   -3.83880e+06   -3.77816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.01328e+02   -2.79145e+01    4.96327e-06

           Step           Time
       14165000    28330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39106e+03    2.60703e+04    1.78954e+04    1.62005e+03   -4.51061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22328e+03    1.50398e+05    7.92603e+05   -4.44592e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22824e+04   -4.77761e+06    9.37919e+05   -3.83969e+06   -3.77819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.01894e+02   -2.37349e+01    4.87869e-06

           Step           Time
       14170000    28340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46685e+03    2.64364e+04    1.79923e+04    1.51040e+03   -4.39567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20738e+03    1.49666e+05    7.96514e+05   -4.43534e+04   -5.76749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21718e+04   -4.77427e+06    9.36761e+05   -3.83751e+06   -3.77818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.00935e+02   -2.11302e+01    4.92389e-06

           Step           Time
       14175000    28350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72586e+03    2.61785e+04    1.76293e+04    1.55335e+03   -4.36220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11749e+03    1.50411e+05    8.00940e+05   -4.44229e+04   -5.77676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22141e+04   -4.77878e+06    9.37062e+05   -3.84171e+06   -3.77812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.01564e+02    3.23219e+01    5.03289e-06

           Step           Time
       14180000    28360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40526e+03    2.62348e+04    1.76036e+04    1.58984e+03   -4.36176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19534e+03    1.49917e+05    7.95279e+05   -4.43985e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21030e+04   -4.77765e+06    9.37488e+05   -3.84016e+06   -3.77815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.01344e+02   -3.33927e+01    4.96906e-06

           Step           Time
       14185000    28370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42675e+03    2.56843e+04    1.78819e+04    1.60606e+03   -4.33135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31799e+03    1.50632e+05    7.94442e+05   -4.44353e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23795e+04   -4.77832e+06    9.36855e+05   -3.84146e+06   -3.77809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.01677e+02   -8.58139e+00    4.83396e-06

           Step           Time
       14190000    28380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42505e+03    2.63507e+04    1.77269e+04    1.58603e+03   -4.52709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21966e+03    1.50141e+05    7.99483e+05   -4.43855e+04   -5.77446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19808e+04   -4.77846e+06    9.36456e+05   -3.84200e+06   -3.77807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.01226e+02    1.47412e+01    4.97108e-06

           Step           Time
       14195000    28390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19489e+03    2.65364e+04    1.76583e+04    1.64391e+03   -4.30562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33664e+03    1.49645e+05    7.98377e+05   -4.43872e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23331e+04   -4.77504e+06    9.35060e+05   -3.83998e+06   -3.77808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.01242e+02    4.56912e+01    4.93325e-06

           Step           Time
       14200000    28400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40104e+03    2.63500e+04    1.76335e+04    1.61080e+03   -4.39908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18362e+03    1.50692e+05    8.00292e+05   -4.44381e+04   -5.77628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20824e+04   -4.77887e+06    9.36778e+05   -3.84210e+06   -3.77801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.01703e+02    6.89936e+01    5.08638e-06

           Step           Time
       14205000    28410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80506e+03    2.62875e+04    1.78439e+04    1.66272e+03   -4.46274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11986e+03    1.49836e+05    7.96674e+05   -4.43696e+04   -5.76807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22772e+04   -4.77439e+06    9.36473e+05   -3.83792e+06   -3.77800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01082e+02   -6.26741e+00    4.90133e-06

           Step           Time
       14210000    28420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29346e+03    2.59695e+04    1.75382e+04    1.51912e+03   -4.46173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20654e+03    1.50587e+05    7.95450e+05   -4.43819e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19982e+04   -4.77702e+06    9.38716e+05   -3.83830e+06   -3.77807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.01193e+02    2.70950e-01    5.11324e-06

           Step           Time
       14215000    28430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42441e+03    2.59050e+04    1.75568e+04    1.57518e+03   -4.33787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11505e+03    1.50368e+05    7.94194e+05   -4.44762e+04   -5.76705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21137e+04   -4.77661e+06    9.35711e+05   -3.84090e+06   -3.77797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.02048e+02   -9.31976e-01    5.06726e-06

           Step           Time
       14220000    28440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35810e+03    2.56856e+04    1.76616e+04    1.51066e+03   -4.33717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20654e+03    1.50398e+05    7.95167e+05   -4.44078e+04   -5.76741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19944e+04   -4.77618e+06    9.35928e+05   -3.84025e+06   -3.77800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.01428e+02   -1.11592e+01    4.98329e-06

           Step           Time
       14225000    28450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18119e+03    2.61183e+04    1.76292e+04    1.62142e+03   -4.36862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21706e+03    1.50162e+05    7.94031e+05   -4.44497e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20648e+04   -4.77625e+06    9.33643e+05   -3.84261e+06   -3.77792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11985e+02   -2.01808e+02   -1.23761e+01    4.92790e-06

           Step           Time
       14230000    28460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56599e+03    2.57745e+04    1.76813e+04    1.66038e+03   -4.32766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27992e+03    1.50324e+05    7.95307e+05   -4.44635e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19565e+04   -4.77875e+06    9.37664e+05   -3.84109e+06   -3.77793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.01933e+02    3.87473e+00    4.92097e-06

           Step           Time
       14235000    28470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42129e+03    2.62250e+04    1.73619e+04    1.62818e+03   -4.24101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16173e+03    1.50459e+05    7.96309e+05   -4.44034e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20534e+04   -4.77511e+06    9.34501e+05   -3.84061e+06   -3.77784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.01388e+02    6.93658e+00    5.04306e-06

           Step           Time
       14240000    28480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69867e+03    2.60054e+04    1.76567e+04    1.51289e+03   -4.44472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17300e+03    1.49913e+05    7.95669e+05   -4.44526e+04   -5.76814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21352e+04   -4.77628e+06    9.35668e+05   -3.84061e+06   -3.77780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.01834e+02   -1.45829e+01    4.87305e-06

           Step           Time
       14245000    28490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56393e+03    2.60236e+04    1.76128e+04    1.64555e+03   -4.42646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23119e+03    1.49361e+05    7.97953e+05   -4.43675e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22071e+04   -4.77985e+06    9.37627e+05   -3.84223e+06   -3.77779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.01063e+02   -9.03224e+00    4.85935e-06

           Step           Time
       14250000    28500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56210e+03    2.63404e+04    1.78135e+04    1.51043e+03   -4.42121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12863e+03    1.49331e+05    8.02307e+05   -4.44362e+04   -5.77545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22441e+04   -4.77707e+06    9.38105e+05   -3.83896e+06   -3.77775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.01685e+02    7.30765e+01    4.91728e-06

           Step           Time
       14255000    28510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82846e+03    2.56090e+04    1.76801e+04    1.64319e+03   -4.41377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21815e+03    1.50368e+05    7.98535e+05   -4.44482e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21919e+04   -4.77737e+06    9.37645e+05   -3.83973e+06   -3.77774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.01794e+02    4.35139e+01    4.96759e-06

           Step           Time
       14260000    28520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74909e+03    2.60469e+04    1.76295e+04    1.62839e+03   -4.44662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03271e+03    1.50056e+05    7.94261e+05   -4.43659e+04   -5.76687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77608e+06    9.37177e+05   -3.83890e+06   -3.77773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.01048e+02   -5.10220e+01    4.75670e-06

           Step           Time
       14265000    28530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39813e+03    2.63481e+04    1.79474e+04    1.63703e+03   -4.52390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06010e+03    1.50631e+05    8.01397e+05   -4.45239e+04   -5.77695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20251e+04   -4.77856e+06    9.38937e+05   -3.83962e+06   -3.77766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.02481e+02    9.03094e+01    4.93515e-06

Writing checkpoint, step 14267300 at Sun Mar 24 21:51:56 2024


           Step           Time
       14270000    28540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42401e+03    2.61081e+04    1.78226e+04    1.71165e+03   -4.43789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.41327e+03    1.50320e+05    7.95104e+05   -4.44061e+04   -5.76729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23191e+04   -4.77492e+06    9.36902e+05   -3.83801e+06   -3.77759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.01412e+02    3.12760e+01    4.92966e-06

           Step           Time
       14275000    28550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49375e+03    2.62911e+04    1.75153e+04    1.56695e+03   -4.33589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08358e+03    1.49932e+05    7.94845e+05   -4.44508e+04   -5.76827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19888e+04   -4.77734e+06    9.36201e+05   -3.84114e+06   -3.77766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.01818e+02   -2.10711e+01    4.99304e-06

           Step           Time
       14280000    28560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41257e+03    2.61205e+04    1.74904e+04    1.61100e+03   -4.46637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08659e+03    1.49991e+05    7.99363e+05   -4.43944e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21641e+04   -4.77656e+06    9.36238e+05   -3.84032e+06   -3.77763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.01307e+02    1.87849e+01    5.02150e-06

           Step           Time
       14285000    28570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14274e+03    2.59460e+04    1.76169e+04    1.67523e+03   -4.42263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30176e+03    1.50608e+05    7.96497e+05   -4.44877e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25147e+04   -4.77852e+06    9.36211e+05   -3.84231e+06   -3.77753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.02152e+02    3.88097e+01    5.02703e-06

           Step           Time
       14290000    28580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30217e+03    2.61849e+04    1.75133e+04    1.63480e+03   -4.43405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23979e+03    1.50848e+05    8.00080e+05   -4.43346e+04   -5.77353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23855e+04   -4.77611e+06    9.36619e+05   -3.83949e+06   -3.77745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.00765e+02    5.26870e+01    4.97455e-06

           Step           Time
       14295000    28590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59214e+03    2.59059e+04    1.76982e+04    1.60117e+03   -4.40417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07859e+03    1.50172e+05    7.99472e+05   -4.44012e+04   -5.77485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19386e+04   -4.77920e+06    9.36436e+05   -3.84276e+06   -3.77748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01368e+02    1.36189e+01    4.93461e-06

           Step           Time
       14300000    28600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27391e+03    2.61698e+04    1.76463e+04    1.62312e+03   -4.50412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22922e+03    1.49996e+05    7.94525e+05   -4.43767e+04   -5.76598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19161e+04   -4.77549e+06    9.38597e+05   -3.83689e+06   -3.77745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.01146e+02   -3.05860e+01    4.94533e-06

           Step           Time
       14305000    28610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60939e+03    2.64058e+04    1.75265e+04    1.69920e+03   -4.45541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28370e+03    1.49784e+05    7.95546e+05   -4.43927e+04   -5.76605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23092e+04   -4.77374e+06    9.35089e+05   -3.83865e+06   -3.77738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.01291e+02   -1.21601e+01    4.95412e-06

           Step           Time
       14310000    28620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45789e+03    2.58482e+04    1.75239e+04    1.62706e+03   -4.40952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21716e+03    1.50294e+05    7.98092e+05   -4.44313e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20986e+04   -4.77889e+06    9.37465e+05   -3.84142e+06   -3.77742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.01641e+02    4.02389e+01    4.92054e-06

           Step           Time
       14315000    28630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49551e+03    2.60982e+04    1.75533e+04    1.56856e+03   -4.39952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21100e+03    1.50107e+05    7.95278e+05   -4.43897e+04   -5.77091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22669e+04   -4.77912e+06    9.34788e+05   -3.84433e+06   -3.77736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.01264e+02   -3.54854e+01    4.91241e-06

           Step           Time
       14320000    28640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50781e+03    2.59117e+04    1.76265e+04    1.63127e+03   -4.29055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27369e+03    1.50393e+05    7.96511e+05   -4.43271e+04   -5.76848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23137e+04   -4.77493e+06    9.37721e+05   -3.83721e+06   -3.77736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.00697e+02   -9.60394e+00    5.04073e-06

           Step           Time
       14325000    28650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62871e+03    2.61787e+04    1.76803e+04    1.75365e+03   -4.42846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13894e+03    1.49754e+05    7.94614e+05   -4.43603e+04   -5.76635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22274e+04   -4.77516e+06    9.36220e+05   -3.83894e+06   -3.77734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.00998e+02   -3.90538e+01    4.89658e-06

           Step           Time
       14330000    28660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57008e+03    2.60901e+04    1.75284e+04    1.57534e+03   -4.47302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.44897e+03    1.50061e+05    7.96928e+05   -4.44071e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22560e+04   -4.77577e+06    9.35687e+05   -3.84008e+06   -3.77732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.01421e+02    2.50740e+01    4.99327e-06

           Step           Time
       14335000    28670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49156e+03    2.65846e+04    1.77252e+04    1.64592e+03   -4.33723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07927e+03    1.50881e+05    7.94757e+05   -4.43820e+04   -5.76351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20600e+04   -4.77101e+06    9.36175e+05   -3.83483e+06   -3.77725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.01194e+02    1.38706e+01    4.91512e-06

           Step           Time
       14340000    28680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46220e+03    2.64969e+04    1.76711e+04    1.64504e+03   -4.35372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08192e+03    1.49978e+05    7.96033e+05   -4.44052e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19724e+04   -4.77585e+06    9.38217e+05   -3.83763e+06   -3.77734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01404e+02   -1.68058e+01    5.03368e-06

           Step           Time
       14345000    28690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46278e+03    2.64167e+04    1.74455e+04    1.59893e+03   -4.30081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27475e+03    1.50162e+05    7.96940e+05   -4.44007e+04   -5.76951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21467e+04   -4.77576e+06    9.36843e+05   -3.83892e+06   -3.77729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.01363e+02    2.75738e+01    5.02365e-06

           Step           Time
       14350000    28700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52677e+03    2.59256e+04    1.78591e+04    1.63076e+03   -4.47036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21057e+03    1.50034e+05    7.98468e+05   -4.44426e+04   -5.77449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19566e+04   -4.77979e+06    9.36571e+05   -3.84322e+06   -3.77725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.01744e+02    3.58079e+01    4.95830e-06

           Step           Time
       14355000    28710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32535e+03    2.55852e+04    1.75613e+04    1.61811e+03   -4.44653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15807e+03    1.50766e+05    7.96462e+05   -4.43618e+04   -5.77019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20782e+04   -4.77744e+06    9.35917e+05   -3.84152e+06   -3.77725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.01012e+02   -1.39950e+01    4.96376e-06

           Step           Time
       14360000    28720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29847e+03    2.61030e+04    1.75356e+04    1.53452e+03   -4.52848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20631e+03    1.50561e+05    7.93065e+05   -4.44031e+04   -5.76634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21795e+04   -4.77679e+06    9.35477e+05   -3.84131e+06   -3.77720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01386e+02   -3.91051e+01    4.97675e-06

           Step           Time
       14365000    28730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44780e+03    2.61578e+04    1.75476e+04    1.57649e+03   -4.43015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29855e+03    1.50165e+05    7.96344e+05   -4.43869e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21786e+04   -4.77593e+06    9.37917e+05   -3.83801e+06   -3.77724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.01239e+02    8.84892e+00    4.91429e-06

           Step           Time
       14370000    28740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52676e+03    2.65767e+04    1.77413e+04    1.76882e+03   -4.54472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07951e+03    1.50587e+05    7.97733e+05   -4.43939e+04   -5.77013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23624e+04   -4.77469e+06    9.38253e+05   -3.83644e+06   -3.77716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.01302e+02    7.81166e+00    4.94531e-06

           Step           Time
       14375000    28750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40081e+03    2.62043e+04    1.77917e+04    1.62100e+03   -4.49120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10830e+03    1.50397e+05    8.00350e+05   -4.44082e+04   -5.77450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21868e+04   -4.77734e+06    9.36031e+05   -3.84131e+06   -3.77719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.01431e+02    3.47396e+01    5.08467e-06

           Step           Time
       14380000    28760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30453e+03    2.57781e+04    1.77402e+04    1.64216e+03   -4.35739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18418e+03    1.50335e+05    7.93213e+05   -4.43451e+04   -5.76367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21993e+04   -4.77398e+06    9.35626e+05   -3.83835e+06   -3.77719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.00860e+02   -6.85727e+01    4.94876e-06

           Step           Time
       14385000    28770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62458e+03    2.58776e+04    1.75604e+04    1.58862e+03   -4.50263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02990e+03    1.50821e+05    8.00725e+05   -4.44675e+04   -5.77755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21747e+04   -4.78012e+06    9.34348e+05   -3.84577e+06   -3.77713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.01969e+02    1.94101e+01    4.93197e-06

           Step           Time
       14390000    28780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50609e+03    2.59728e+04    1.75811e+04    1.58453e+03   -4.27093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22272e+03    1.50102e+05    8.02023e+05   -4.43996e+04   -5.77833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22108e+04   -4.77979e+06    9.34862e+05   -3.84493e+06   -3.77710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.01353e+02    3.83386e+01    4.84178e-06

           Step           Time
       14395000    28790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51914e+03    2.60301e+04    1.75888e+04    1.59688e+03   -4.39212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29917e+03    1.50158e+05    7.92931e+05   -4.43627e+04   -5.76414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23371e+04   -4.77443e+06    9.37170e+05   -3.83726e+06   -3.77702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.01020e+02   -3.29371e+01    4.98405e-06

           Step           Time
       14400000    28800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35758e+03    2.56629e+04    1.75696e+04    1.58183e+03   -4.48480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17969e+03    1.50149e+05    7.93635e+05   -4.43932e+04   -5.76669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23461e+04   -4.77708e+06    9.37684e+05   -3.83940e+06   -3.77710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.01296e+02   -1.34335e+01    4.93893e-06

           Step           Time
       14405000    28810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64127e+03    2.62065e+04    1.76828e+04    1.60144e+03   -4.43362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94182e+03    1.49978e+05    7.93586e+05   -4.43929e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23444e+04   -4.77698e+06    9.35180e+05   -3.84181e+06   -3.77703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.01293e+02   -6.28220e+01    4.94802e-06

           Step           Time
       14410000    28820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38645e+03    2.62405e+04    1.76882e+04    1.55458e+03   -4.36567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17224e+03    1.50509e+05    7.98779e+05   -4.44719e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21658e+04   -4.77910e+06    9.36502e+05   -3.84260e+06   -3.77695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.02009e+02    1.90365e+01    4.91303e-06

           Step           Time
       14415000    28830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38931e+03    2.60740e+04    1.80146e+04    1.66592e+03   -4.56654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10939e+03    1.50618e+05    7.94989e+05   -4.44036e+04   -5.76643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21125e+04   -4.77443e+06    9.35479e+05   -3.83895e+06   -3.77698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01390e+02   -1.05000e+01    4.96223e-06

           Step           Time
       14420000    28840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62338e+03    2.60289e+04    1.76239e+04    1.55146e+03   -4.38210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16494e+03    1.50442e+05    7.96895e+05   -4.43805e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20035e+04   -4.77608e+06    9.36365e+05   -3.83972e+06   -3.77697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01181e+02    1.08575e+01    4.90771e-06

           Step           Time
       14425000    28850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49904e+03    2.58586e+04    1.76211e+04    1.57789e+03   -4.45735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24504e+03    1.50395e+05    7.94654e+05   -4.44013e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21479e+04   -4.77801e+06    9.33041e+05   -3.84497e+06   -3.77691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11784e+02   -2.01369e+02   -5.47985e+01    4.97939e-06

           Step           Time
       14430000    28860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59098e+03    2.65048e+04    1.76008e+04    1.47865e+03   -4.46445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03149e+03    1.49863e+05    7.94638e+05   -4.44076e+04   -5.76556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22270e+04   -4.77450e+06    9.35463e+05   -3.83903e+06   -3.77689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.01426e+02   -2.69113e+01    4.88284e-06

           Step           Time
       14435000    28870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52805e+03    2.58086e+04    1.78165e+04    1.60207e+03   -4.36671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08862e+03    1.50288e+05    7.91144e+05   -4.43691e+04   -5.76639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23606e+04   -4.77848e+06    9.38950e+05   -3.83953e+06   -3.77690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.01077e+02   -1.15591e+02    5.14693e-06

           Step           Time
       14440000    28880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44376e+03    2.61169e+04    1.77985e+04    1.52921e+03   -4.49688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20811e+03    1.50465e+05    7.94592e+05   -4.43714e+04   -5.76651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23823e+04   -4.77484e+06    9.37638e+05   -3.83720e+06   -3.77692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.01098e+02   -3.76300e+01    4.94052e-06

           Step           Time
       14445000    28890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42184e+03    2.58166e+04    1.74466e+04    1.53958e+03   -4.44233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07712e+03    1.50670e+05    7.95053e+05   -4.44379e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23933e+04   -4.77919e+06    9.34939e+05   -3.84425e+06   -3.77688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.01700e+02   -3.46406e+01    5.02881e-06

           Step           Time
       14450000    28900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43970e+03    2.57512e+04    1.79062e+04    1.70449e+03   -4.48049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07880e+03    1.49818e+05    7.94025e+05   -4.43715e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21934e+04   -4.77580e+06    9.33991e+05   -3.84181e+06   -3.77682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12101e+02   -2.01099e+02   -5.54970e+01    4.93906e-06

           Step           Time
       14455000    28910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92437e+03    2.63626e+04    1.76541e+04    1.65287e+03   -4.45483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98079e+03    1.50040e+05    7.95355e+05   -4.44166e+04   -5.76859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22709e+04   -4.77622e+06    9.39782e+05   -3.83644e+06   -3.77682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.01508e+02   -9.47003e+00    5.04181e-06

           Step           Time
       14460000    28920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53199e+03    2.64234e+04    1.75731e+04    1.51880e+03   -4.46813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37278e+03    1.50717e+05    7.94932e+05   -4.44272e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18659e+04   -4.77972e+06    9.35157e+05   -3.84456e+06   -3.77676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.01603e+02   -1.84786e+01    4.98614e-06

Writing checkpoint, step 14462300 at Sun Mar 24 22:06:56 2024


           Step           Time
       14465000    28930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38857e+03    2.57655e+04    1.76825e+04    1.64269e+03   -4.48542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15290e+03    1.50747e+05    7.99471e+05   -4.43539e+04   -5.77373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23707e+04   -4.77735e+06    9.34382e+05   -3.84297e+06   -3.77676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.00940e+02    1.63208e+01    5.00621e-06

           Step           Time
       14470000    28940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43876e+03    2.61675e+04    1.77345e+04    1.56973e+03   -4.50091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21224e+03    1.50595e+05    7.97162e+05   -4.44198e+04   -5.77229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23000e+04   -4.77804e+06    9.34981e+05   -3.84306e+06   -3.77673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.01536e+02    3.00220e+01    4.93306e-06

           Step           Time
       14475000    28950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32905e+03    2.61463e+04    1.77256e+04    1.64211e+03   -4.60102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16635e+03    1.50616e+05    7.96676e+05   -4.43514e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21264e+04   -4.77756e+06    9.38976e+05   -3.83858e+06   -3.77673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.00917e+02    2.78790e+00    4.88860e-06

           Step           Time
       14480000    28960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97365e+03    2.59687e+04    1.80007e+04    1.64977e+03   -4.44532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29075e+03    1.50850e+05    7.96028e+05   -4.44425e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22810e+04   -4.77670e+06    9.36941e+05   -3.83976e+06   -3.77668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.01742e+02    2.74491e+01    4.88638e-06

           Step           Time
       14485000    28970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28137e+03    2.61122e+04    1.76778e+04    1.53437e+03   -4.26911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26299e+03    1.50491e+05    7.97007e+05   -4.43781e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20876e+04   -4.77414e+06    9.39368e+05   -3.83477e+06   -3.77669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.01159e+02    5.95488e+01    5.05201e-06

           Step           Time
       14490000    28980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52016e+03    2.59095e+04    1.78386e+04    1.59957e+03   -4.40560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12845e+03    1.49800e+05    7.98913e+05   -4.44161e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19451e+04   -4.77472e+06    9.35299e+05   -3.83942e+06   -3.77666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.01503e+02    4.63133e+01    4.92486e-06

           Step           Time
       14495000    28990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45330e+03    2.59037e+04    1.79212e+04    1.61879e+03   -4.36578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21683e+03    1.49860e+05    7.97875e+05   -4.43950e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26160e+04   -4.77785e+06    9.36817e+05   -3.84104e+06   -3.77664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01312e+02    3.51701e+01    4.88547e-06

           Step           Time
       14500000    29000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55098e+03    2.60742e+04    1.77541e+04    1.62163e+03   -4.36952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09689e+03    1.50495e+05    7.99885e+05   -4.44182e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19044e+04   -4.77448e+06    9.39343e+05   -3.83514e+06   -3.77660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.01523e+02    5.13231e+01    4.89624e-06

           Step           Time
       14505000    29010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51793e+03    2.58518e+04    1.78436e+04    1.64581e+03   -4.41189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19604e+03    1.50355e+05    7.99081e+05   -4.43987e+04   -5.77342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22252e+04   -4.77751e+06    9.36281e+05   -3.84123e+06   -3.77655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.01345e+02    5.19425e+01    4.88804e-06

           Step           Time
       14510000    29020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79206e+03    2.59562e+04    1.77917e+04    1.46397e+03   -4.55725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22083e+03    1.49740e+05    8.00351e+05   -4.44189e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21012e+04   -4.77689e+06    9.35506e+05   -3.84138e+06   -3.77648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.01529e+02    3.41158e+01    4.92529e-06

           Step           Time
       14515000    29030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59528e+03    2.60622e+04    1.75928e+04    1.57263e+03   -4.46035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09508e+03    1.50563e+05    7.94294e+05   -4.43796e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22176e+04   -4.77682e+06    9.34010e+05   -3.84281e+06   -3.77648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.01172e+02   -2.98984e+01    4.79839e-06

           Step           Time
       14520000    29040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23591e+03    2.59165e+04    1.77989e+04    1.50593e+03   -4.49303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04501e+03    1.50110e+05    7.95213e+05   -4.44220e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20852e+04   -4.77959e+06    9.36046e+05   -3.84355e+06   -3.77654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.01557e+02   -1.32879e+01    4.97498e-06

           Step           Time
       14525000    29050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29465e+03    2.57198e+04    1.78786e+04    1.56268e+03   -4.47912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19829e+03    1.50006e+05    7.94238e+05   -4.44370e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20519e+04   -4.77872e+06    9.32944e+05   -3.84578e+06   -3.77645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11751e+02   -2.01692e+02   -3.34132e+01    4.84630e-06

           Step           Time
       14530000    29060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48866e+03    2.60303e+04    1.78979e+04    1.65438e+03   -4.37393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15573e+03    1.50598e+05    7.97853e+05   -4.44111e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23017e+04   -4.77758e+06    9.35514e+05   -3.84207e+06   -3.77640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.01458e+02   -2.12495e+00    4.92021e-06

           Step           Time
       14535000    29070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56864e+03    2.59226e+04    1.78208e+04    1.72914e+03   -4.55787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34820e+03    1.50199e+05    7.99727e+05   -4.44916e+04   -5.77397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22348e+04   -4.77746e+06    9.36676e+05   -3.84079e+06   -3.77638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.02188e+02    7.47687e+01    4.88653e-06

           Step           Time
       14540000    29080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58714e+03    2.61122e+04    1.75773e+04    1.68163e+03   -4.45462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20179e+03    1.49777e+05    7.99310e+05   -4.43404e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20927e+04   -4.77562e+06    9.36998e+05   -3.83862e+06   -3.77638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.00817e+02   -1.59640e+01    5.04598e-06

           Step           Time
       14545000    29090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37484e+03    2.63896e+04    1.77156e+04    1.58723e+03   -4.50275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16447e+03    1.50012e+05    7.94422e+05   -4.43624e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17367e+04   -4.77562e+06    9.36392e+05   -3.83923e+06   -3.77641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.01017e+02   -3.82704e+01    5.04256e-06

           Step           Time
       14550000    29100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45672e+03    2.60541e+04    1.78498e+04    1.56236e+03   -4.33916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12116e+03    1.50244e+05    7.95796e+05   -4.44159e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20236e+04   -4.77991e+06    9.34118e+05   -3.84579e+06   -3.77630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.01501e+02   -2.43128e+01    4.91677e-06

           Step           Time
       14555000    29110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49908e+03    2.59568e+04    1.76539e+04    1.58259e+03   -4.42142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22745e+03    1.50074e+05    7.97049e+05   -4.43858e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21707e+04   -4.78085e+06    9.34777e+05   -3.84608e+06   -3.77625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.01228e+02   -4.63243e+01    4.99906e-06

           Step           Time
       14560000    29120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48502e+03    2.58578e+04    1.77658e+04    1.63015e+03   -4.49814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07538e+03    1.50801e+05    7.94934e+05   -4.44601e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20618e+04   -4.77666e+06    9.35272e+05   -3.84139e+06   -3.77629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.01902e+02   -5.18123e+00    4.97411e-06

           Step           Time
       14565000    29130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67598e+03    2.57429e+04    1.78117e+04    1.70288e+03   -4.45434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18170e+03    1.50660e+05    7.97092e+05   -4.44236e+04   -5.77305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22678e+04   -4.77879e+06    9.34046e+05   -3.84475e+06   -3.77624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.01571e+02   -1.14931e+01    4.94022e-06

           Step           Time
       14570000    29140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45253e+03    2.62570e+04    1.80744e+04    1.62812e+03   -4.57439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08738e+03    1.50473e+05    7.93115e+05   -4.43798e+04   -5.76382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20936e+04   -4.77360e+06    9.34931e+05   -3.83867e+06   -3.77623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.01174e+02   -6.49750e+01    4.94980e-06

           Step           Time
       14575000    29150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57562e+03    2.62640e+04    1.76194e+04    1.56516e+03   -4.48402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98457e+03    1.50437e+05    7.97171e+05   -4.44056e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23620e+04   -4.77434e+06    9.37399e+05   -3.83694e+06   -3.77626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.01408e+02   -3.37436e+00    5.06253e-06

           Step           Time
       14580000    29160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27799e+03    2.58975e+04    1.76502e+04    1.64614e+03   -4.44828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15710e+03    1.50775e+05    7.96603e+05   -4.44719e+04   -5.77265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22302e+04   -4.77934e+06    9.35075e+05   -3.84426e+06   -3.77619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.02009e+02    1.28183e+01    4.85169e-06

           Step           Time
       14585000    29170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43586e+03    2.59853e+04    1.78669e+04    1.65148e+03   -4.38440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01163e+03    1.50522e+05    7.94007e+05   -4.44303e+04   -5.76532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21612e+04   -4.77449e+06    9.38097e+05   -3.83639e+06   -3.77617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.01632e+02   -4.22154e+01    4.87289e-06

           Step           Time
       14590000    29180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38567e+03    2.59899e+04    1.75479e+04    1.54249e+03   -4.38102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20808e+03    1.50981e+05    7.96625e+05   -4.44315e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20635e+04   -4.77595e+06    9.34064e+05   -3.84188e+06   -3.77612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12125e+02   -2.01643e+02    1.37540e+01    4.86639e-06

           Step           Time
       14595000    29190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71301e+03    2.61827e+04    1.79021e+04    1.63172e+03   -4.44192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18703e+03    1.50067e+05    7.94453e+05   -4.43623e+04   -5.76584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20112e+04   -4.77450e+06    9.38074e+05   -3.83642e+06   -3.77611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.01016e+02   -1.65791e+01    4.88275e-06

           Step           Time
       14600000    29200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21687e+03    2.56647e+04    1.80879e+04    1.54833e+03   -4.49329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29928e+03    1.50391e+05    7.96747e+05   -4.44032e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23159e+04   -4.77581e+06    9.36577e+05   -3.83923e+06   -3.77614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.01386e+02   -2.68463e+00    4.81458e-06

           Step           Time
       14605000    29210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43131e+03    2.57589e+04    1.79018e+04    1.56000e+03   -4.41748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19038e+03    1.50624e+05    7.97000e+05   -4.43585e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21170e+04   -4.77503e+06    9.33595e+05   -3.84144e+06   -3.77607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.00981e+02   -1.08159e+01    4.88686e-06

           Step           Time
       14610000    29220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48072e+03    2.61635e+04    1.78687e+04    1.54147e+03   -4.38372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31341e+03    1.50731e+05    7.99606e+05   -4.44451e+04   -5.77708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21489e+04   -4.78005e+06    9.38486e+05   -3.84157e+06   -3.77604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.01766e+02    5.37929e+01    4.88723e-06

           Step           Time
       14615000    29230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63079e+03    2.55991e+04    1.78352e+04    1.64894e+03   -4.45244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04719e+03    1.50024e+05    7.95799e+05   -4.43997e+04   -5.77199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21571e+04   -4.78010e+06    9.33490e+05   -3.84661e+06   -3.77601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.01354e+02   -6.96181e+01    4.71581e-06

           Step           Time
       14620000    29240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54413e+03    2.59351e+04    1.77504e+04    1.60346e+03   -4.51601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28936e+03    1.50231e+05    7.97755e+05   -4.43324e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23611e+04   -4.77446e+06    9.36511e+05   -3.83795e+06   -3.77605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.00746e+02    1.76920e+00    4.80921e-06

           Step           Time
       14625000    29250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41723e+03    2.63501e+04    1.76063e+04    1.70088e+03   -4.42994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12205e+03    1.50109e+05    7.92803e+05   -4.43926e+04   -5.75911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22875e+04   -4.76954e+06    9.34983e+05   -3.83456e+06   -3.77602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.01290e+02   -2.79745e+01    4.92845e-06

           Step           Time
       14630000    29260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61568e+03    2.56657e+04    1.78680e+04    1.63398e+03   -4.45281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19000e+03    1.50837e+05    7.97829e+05   -4.44128e+04   -5.76959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21563e+04   -4.77466e+06    9.36373e+05   -3.83828e+06   -3.77597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01473e+02    1.78518e+01    4.87721e-06

           Step           Time
       14635000    29270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62621e+03    2.60008e+04    1.76350e+04    1.66411e+03   -4.39714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25210e+03    1.50817e+05    7.93378e+05   -4.44357e+04   -5.76390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21899e+04   -4.77317e+06    9.35373e+05   -3.83780e+06   -3.77600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.01681e+02   -1.44269e+01    5.10802e-06

           Step           Time
       14640000    29280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41441e+03    2.58225e+04    1.79389e+04    1.63548e+03   -4.40662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06106e+03    1.50558e+05    7.96168e+05   -4.44199e+04   -5.76950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20862e+04   -4.77664e+06    9.38429e+05   -3.83821e+06   -3.77602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.01537e+02   -1.90389e+01    4.92708e-06

Writing checkpoint, step 14643600 at Sun Mar 24 22:21:56 2024


           Step           Time
       14645000    29290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57856e+03    2.60220e+04    1.76770e+04    1.64624e+03   -4.53632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16187e+03    1.50086e+05    7.94330e+05   -4.43883e+04   -5.76753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21487e+04   -4.77680e+06    9.36710e+05   -3.84009e+06   -3.77604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.01252e+02   -4.42481e+01    4.80569e-06

           Step           Time
       14650000    29300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56140e+03    2.61410e+04    1.77165e+04    1.61058e+03   -4.35258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37526e+03    1.50065e+05    7.90275e+05   -4.43937e+04   -5.76220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18819e+04   -4.77532e+06    9.38876e+05   -3.83644e+06   -3.77604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.01300e+02   -5.03876e+01    4.88406e-06

           Step           Time
       14655000    29310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37833e+03    2.64020e+04    1.76715e+04    1.62345e+03   -4.43465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32682e+03    1.49691e+05    7.97055e+05   -4.43758e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21114e+04   -4.77574e+06    9.38657e+05   -3.83708e+06   -3.77600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.01138e+02    2.56026e+01    4.83434e-06

           Step           Time
       14660000    29320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34388e+03    2.60982e+04    1.76423e+04    1.49932e+03   -4.48212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15960e+03    1.49926e+05    7.97750e+05   -4.44081e+04   -5.77106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23514e+04   -4.77718e+06    9.36475e+05   -3.84071e+06   -3.77594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01431e+02    3.72845e+01    4.85353e-06

           Step           Time
       14665000    29330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59449e+03    2.59017e+04    1.78760e+04    1.61586e+03   -4.42362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07502e+03    1.50561e+05    7.96951e+05   -4.44027e+04   -5.76976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22428e+04   -4.77577e+06    9.34498e+05   -3.84127e+06   -3.77591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.01381e+02   -1.38087e+01    4.88804e-06

           Step           Time
       14670000    29340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58880e+03    2.62293e+04    1.78995e+04    1.71016e+03   -4.54790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14935e+03    1.50217e+05    7.94747e+05   -4.44570e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25399e+04   -4.77212e+06    9.37028e+05   -3.83509e+06   -3.77589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.01874e+02    1.75691e+01    4.87385e-06

           Step           Time
       14675000    29350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37576e+03    2.58965e+04    1.78182e+04    1.55964e+03   -4.53966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18680e+03    1.50590e+05    7.96299e+05   -4.44465e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22945e+04   -4.77693e+06    9.33115e+05   -3.84381e+06   -3.77589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11808e+02   -2.01778e+02    3.49698e+01    4.96147e-06

           Step           Time
       14680000    29360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33165e+03    2.60437e+04    1.77153e+04    1.51342e+03   -4.55085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24878e+03    1.50626e+05    7.99408e+05   -4.44352e+04   -5.77354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20302e+04   -4.77761e+06    9.38012e+05   -3.83960e+06   -3.77585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.01676e+02    8.22303e+01    4.79159e-06

           Step           Time
       14685000    29370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17405e+03    2.56326e+04    1.79487e+04    1.55501e+03   -4.57320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22774e+03    1.50800e+05    7.99252e+05   -4.44195e+04   -5.77459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21240e+04   -4.77887e+06    9.35744e+05   -3.84313e+06   -3.77584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.01534e+02    5.83548e+01    4.77063e-06

           Step           Time
       14690000    29380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60948e+03    2.57410e+04    1.78865e+04    1.60851e+03   -4.55522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35242e+03    1.50842e+05    7.93856e+05   -4.44786e+04   -5.76430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21956e+04   -4.77324e+06    9.37379e+05   -3.83586e+06   -3.77582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.02070e+02    2.02560e+01    4.83303e-06

           Step           Time
       14695000    29390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58342e+03    2.64216e+04    1.77717e+04    1.57050e+03   -4.40339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06719e+03    1.50081e+05    7.95116e+05   -4.43718e+04   -5.76534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23210e+04   -4.77318e+06    9.38751e+05   -3.83443e+06   -3.77581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.01102e+02   -3.90270e+01    4.92944e-06

           Step           Time
       14700000    29400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22921e+03    2.58485e+04    1.77631e+04    1.67943e+03   -4.45166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11946e+03    1.50715e+05    7.97533e+05   -4.44984e+04   -5.77443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.78026e+06    9.34630e+05   -3.84563e+06   -3.77570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.02250e+02    3.47077e+01    4.74770e-06

           Step           Time
       14705000    29410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68718e+03    2.62351e+04    1.78633e+04    1.69741e+03   -4.50060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17710e+03    1.50353e+05    7.98885e+05   -4.44410e+04   -5.77355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21254e+04   -4.77747e+06    9.37838e+05   -3.83963e+06   -3.77569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.01729e+02    4.18734e+01    4.95424e-06

           Step           Time
       14710000    29420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60436e+03    2.61516e+04    1.78364e+04    1.61180e+03   -4.50766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09604e+03    1.50107e+05    7.96122e+05   -4.44476e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25726e+04   -4.77735e+06    9.38257e+05   -3.83909e+06   -3.77574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.01789e+02   -4.93808e+00    4.82427e-06

           Step           Time
       14715000    29430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57727e+03    2.63498e+04    1.79376e+04    1.58274e+03   -4.44573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19110e+03    1.49986e+05    7.94608e+05   -4.43644e+04   -5.76728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22665e+04   -4.77559e+06    9.39161e+05   -3.83643e+06   -3.77570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.01035e+02   -2.62014e+01    4.83219e-06

           Step           Time
       14720000    29440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53366e+03    2.57580e+04    1.77451e+04    1.62448e+03   -4.48150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00903e+03    1.50338e+05    8.01132e+05   -4.44691e+04   -5.77528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21870e+04   -4.77790e+06    9.36392e+05   -3.84151e+06   -3.77565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.01984e+02    6.63753e+01    5.03407e-06

           Step           Time
       14725000    29450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60736e+03    2.61255e+04    1.79242e+04    1.55684e+03   -4.49941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31682e+03    1.50291e+05    7.98490e+05   -4.44265e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18782e+04   -4.77534e+06    9.35682e+05   -3.83966e+06   -3.77561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.01598e+02    3.77985e+01    4.84189e-06

           Step           Time
       14730000    29460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43551e+03    2.62849e+04    1.78788e+04    1.66374e+03   -4.47513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10777e+03    1.50348e+05    7.95920e+05   -4.44266e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21702e+04   -4.77607e+06    9.35676e+05   -3.84040e+06   -3.77557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.01598e+02    1.75841e+01    4.92087e-06

           Step           Time
       14735000    29470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49008e+03    2.64487e+04    1.79583e+04    1.58668e+03   -4.33989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08911e+03    1.49782e+05    7.93821e+05   -4.44476e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19150e+04   -4.77731e+06    9.35057e+05   -3.84225e+06   -3.77559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.01789e+02   -3.75901e+01    4.96060e-06

           Step           Time
       14740000    29480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54115e+03    2.59124e+04    1.80687e+04    1.54874e+03   -4.43628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10221e+03    1.50024e+05    7.97837e+05   -4.44798e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21505e+04   -4.77605e+06    9.39268e+05   -3.83678e+06   -3.77551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13865e+02   -2.02081e+02    7.78947e+01    5.02632e-06

           Step           Time
       14745000    29490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51640e+03    2.62063e+04    1.77967e+04    1.66917e+03   -4.45374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16769e+03    1.50006e+05    7.97037e+05   -4.44456e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24587e+04   -4.77652e+06    9.35228e+05   -3.84130e+06   -3.77544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.01771e+02   -2.12683e+00    4.88431e-06

           Step           Time
       14750000    29500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33327e+03    2.58422e+04    1.77906e+04    1.55475e+03   -4.35412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25985e+03    1.50122e+05    7.97149e+05   -4.43544e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24384e+04   -4.77457e+06    9.36343e+05   -3.83822e+06   -3.77545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.00944e+02    6.70264e+00    5.06548e-06

           Step           Time
       14755000    29510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80348e+03    2.60519e+04    1.77361e+04    1.56665e+03   -4.30862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07318e+03    1.50368e+05    7.98716e+05   -4.44085e+04   -5.77389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21614e+04   -4.77813e+06    9.36891e+05   -3.84124e+06   -3.77548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.01434e+02    7.23280e+00    4.83395e-06

           Step           Time
       14760000    29520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85124e+03    2.61746e+04    1.76003e+04    1.54336e+03   -4.38487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12030e+03    1.49922e+05    7.93642e+05   -4.44013e+04   -5.76532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25162e+04   -4.77474e+06    9.36402e+05   -3.83834e+06   -3.77541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.01369e+02   -5.20957e+01    4.71085e-06

           Step           Time
       14765000    29530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40725e+03    2.55226e+04    1.77474e+04    1.64009e+03   -4.50626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15915e+03    1.50240e+05    8.01311e+05   -4.44099e+04   -5.77527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21920e+04   -4.77797e+06    9.36965e+05   -3.84100e+06   -3.77546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.01447e+02    5.89280e+01    4.78573e-06

           Step           Time
       14770000    29540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54688e+03    2.63388e+04    1.76644e+04    1.55327e+03   -4.42725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95064e+03    1.49881e+05    7.95361e+05   -4.44077e+04   -5.76877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21508e+04   -4.77715e+06    9.36528e+05   -3.84063e+06   -3.77539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01427e+02   -3.34711e+01    4.81253e-06

           Step           Time
       14775000    29550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55595e+03    2.62326e+04    1.76871e+04    1.68554e+03   -4.40217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23032e+03    1.50302e+05    7.95624e+05   -4.43811e+04   -5.76631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22082e+04   -4.77357e+06    9.36738e+05   -3.83683e+06   -3.77536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.01186e+02    2.36266e+00    4.85065e-06

           Step           Time
       14780000    29560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36945e+03    2.60633e+04    1.80544e+04    1.65085e+03   -4.43827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17397e+03    1.50721e+05    7.98670e+05   -4.43808e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22699e+04   -4.77525e+06    9.34427e+05   -3.84082e+06   -3.77534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.01183e+02    2.43897e+01    4.95206e-06

           Step           Time
       14785000    29570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29910e+03    2.62460e+04    1.77708e+04    1.50875e+03   -4.41594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36883e+03    1.50359e+05    7.94345e+05   -4.42771e+04   -5.76561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24210e+04   -4.77399e+06    9.38746e+05   -3.83524e+06   -3.77536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.00246e+02   -2.95071e+01    4.91753e-06

           Step           Time
       14790000    29580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56374e+03    2.57905e+04    1.80451e+04    1.55116e+03   -4.51630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17794e+03    1.49937e+05    7.98312e+05   -4.43202e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23745e+04   -4.77790e+06    9.37394e+05   -3.84051e+06   -3.77531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.00635e+02   -8.87914e+00    4.92088e-06

           Step           Time
       14795000    29590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48963e+03    2.60696e+04    1.75847e+04    1.57513e+03   -4.55689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10835e+03    1.49988e+05    7.93697e+05   -4.43871e+04   -5.76661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20617e+04   -4.77698e+06    9.37613e+05   -3.83937e+06   -3.77534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.01240e+02   -6.21673e+01    4.87723e-06

           Step           Time
       14800000    29600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46621e+03    2.59461e+04    1.80023e+04    1.62368e+03   -4.54210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14659e+03    1.50145e+05    7.96980e+05   -4.43488e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22865e+04   -4.77689e+06    9.34119e+05   -3.84277e+06   -3.77528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.00893e+02   -2.54117e+01    5.03105e-06

           Step           Time
       14805000    29610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45132e+03    2.61416e+04    1.75987e+04    1.64315e+03   -4.46592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08992e+03    1.50336e+05    7.96595e+05   -4.44076e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22413e+04   -4.77593e+06    9.35559e+05   -3.84037e+06   -3.77529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.01426e+02   -1.60165e+01    4.89393e-06

           Step           Time
       14810000    29620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31614e+03    2.59988e+04    1.78119e+04    1.58587e+03   -4.46109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22524e+03    1.50239e+05    7.94644e+05   -4.43998e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22913e+04   -4.77676e+06    9.39490e+05   -3.83727e+06   -3.77531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13939e+02   -2.01356e+02   -4.36615e+01    4.89452e-06

           Step           Time
       14815000    29630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42065e+03    2.61907e+04    1.78682e+04    1.66258e+03   -4.49150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15387e+03    1.50756e+05    7.96759e+05   -4.43651e+04   -5.76778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21979e+04   -4.77363e+06    9.34948e+05   -3.83868e+06   -3.77522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.01041e+02    8.28668e+00    4.78785e-06

           Step           Time
       14820000    29640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15520e+03    2.62550e+04    1.79812e+04    1.54728e+03   -4.45855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21570e+03    1.50645e+05    7.96948e+05   -4.44232e+04   -5.77329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20078e+04   -4.77942e+06    9.36406e+05   -3.84301e+06   -3.77520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.01567e+02    2.60001e+01    4.91074e-06

           Step           Time
       14825000    29650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44883e+03    2.59676e+04    1.76624e+04    1.62743e+03   -4.49462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21406e+03    1.50169e+05    7.95274e+05   -4.43620e+04   -5.76358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21377e+04   -4.77194e+06    9.35428e+05   -3.83651e+06   -3.77522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.01013e+02    1.10781e+01    4.93326e-06

           Step           Time
       14830000    29660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39409e+03    2.61126e+04    1.74931e+04    1.56693e+03   -4.48081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05808e+03    1.50246e+05    7.98279e+05   -4.43724e+04   -5.77091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25303e+04   -4.77609e+06    9.34865e+05   -3.84122e+06   -3.77515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.01107e+02    9.35292e+00    4.89753e-06

           Step           Time
       14835000    29670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33502e+03    2.56154e+04    1.77354e+04    1.66732e+03   -4.45427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24617e+03    1.50625e+05    8.01617e+05   -4.44584e+04   -5.77655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18772e+04   -4.77874e+06    9.39429e+05   -3.83931e+06   -3.77522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.01887e+02    9.43276e+01    4.85227e-06

           Step           Time
       14840000    29680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23424e+03    2.59995e+04    1.77351e+04    1.63706e+03   -4.57819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22479e+03    1.50967e+05    8.01347e+05   -4.44511e+04   -5.77591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23153e+04   -4.77748e+06    9.36236e+05   -3.84124e+06   -3.77513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.01820e+02    1.10543e+02    4.81265e-06

Writing checkpoint, step 14840100 at Sun Mar 24 22:37:00 2024


           Step           Time
       14845000    29690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37822e+03    2.60711e+04    1.79490e+04    1.59705e+03   -4.52049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08759e+03    1.50176e+05    7.95445e+05   -4.44001e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23617e+04   -4.77631e+06    9.38939e+05   -3.83737e+06   -3.77521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.01358e+02   -2.99765e+01    4.95813e-06

           Step           Time
       14850000    29700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30197e+03    2.63216e+04    1.79824e+04    1.61909e+03   -4.57007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16761e+03    1.50340e+05    7.94973e+05   -4.43943e+04   -5.76885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19371e+04   -4.77717e+06    9.34719e+05   -3.84245e+06   -3.77510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.01306e+02   -4.83938e+01    4.92575e-06

           Step           Time
       14855000    29710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35291e+03    2.63102e+04    1.80989e+04    1.68763e+03   -4.64410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06819e+03    1.50674e+05    7.93218e+05   -4.44497e+04   -5.76637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20523e+04   -4.77600e+06    9.36076e+05   -3.83992e+06   -3.77504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01808e+02   -2.06287e+01    5.02564e-06

           Step           Time
       14860000    29720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61719e+03    2.59616e+04    1.78020e+04    1.64240e+03   -4.45151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12253e+03    1.50478e+05    7.97453e+05   -4.44548e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24596e+04   -4.77632e+06    9.38518e+05   -3.83780e+06   -3.77511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.01854e+02    1.63331e+01    4.92850e-06

           Step           Time
       14865000    29730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60282e+03    2.64855e+04    1.79622e+04    1.68145e+03   -4.45535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06134e+03    1.50543e+05    7.96110e+05   -4.44185e+04   -5.76812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21994e+04   -4.77435e+06    9.36751e+05   -3.83760e+06   -3.77502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01525e+02   -9.85326e+00    4.94749e-06

           Step           Time
       14870000    29740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32121e+03    2.60965e+04    1.76042e+04    1.63549e+03   -4.40026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17315e+03    1.50405e+05    8.00707e+05   -4.44164e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19467e+04   -4.77670e+06    9.36314e+05   -3.84039e+06   -3.77504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01506e+02    5.28141e+01    4.89097e-06

           Step           Time
       14875000    29750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55995e+03    2.61123e+04    1.78874e+04    1.61896e+03   -4.61350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07605e+03    1.49770e+05    7.96503e+05   -4.43908e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22382e+04   -4.77721e+06    9.35806e+05   -3.84140e+06   -3.77498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.01274e+02   -9.77248e+00    4.96719e-06

           Step           Time
       14880000    29760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54050e+03    2.62052e+04    1.77999e+04    1.72997e+03   -4.45217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13991e+03    1.50233e+05    7.95685e+05   -4.44324e+04   -5.76609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22902e+04   -4.77335e+06    9.38660e+05   -3.83469e+06   -3.77498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.01651e+02    3.87433e+01    4.89605e-06

           Step           Time
       14885000    29770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48681e+03    2.63017e+04    1.76866e+04    1.66613e+03   -4.49844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12540e+03    1.50220e+05    7.95971e+05   -4.43873e+04   -5.77028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20100e+04   -4.77769e+06    9.39856e+05   -3.83784e+06   -3.77497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14061e+02   -2.01242e+02   -2.11437e+01    4.99918e-06

           Step           Time
       14890000    29780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44053e+03    2.63097e+04    1.77396e+04    1.60651e+03   -4.52932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18002e+03    1.50053e+05    7.95308e+05   -4.43344e+04   -5.76717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23248e+04   -4.77507e+06    9.35620e+05   -3.83945e+06   -3.77492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.00763e+02   -4.50905e+01    4.94663e-06

           Step           Time
       14895000    29790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56643e+03    2.59648e+04    1.77551e+04    1.60499e+03   -4.40547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18587e+03    1.50409e+05    7.97653e+05   -4.43387e+04   -5.77295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23172e+04   -4.77824e+06    9.36129e+05   -3.84211e+06   -3.77487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.00802e+02   -3.56610e+00    4.88820e-06

           Step           Time
       14900000    29800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41566e+03    2.63734e+04    1.77458e+04    1.62985e+03   -4.46274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07101e+03    1.50170e+05    7.97458e+05   -4.44676e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20931e+04   -4.77880e+06    9.34558e+05   -3.84424e+06   -3.77487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12291e+02   -2.01970e+02    2.40092e+01    5.04244e-06

           Step           Time
       14905000    29810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85685e+03    2.56391e+04    1.77248e+04    1.53646e+03   -4.50689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19378e+03    1.50760e+05    7.92876e+05   -4.43587e+04   -5.76368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21234e+04   -4.77383e+06    9.36039e+05   -3.83779e+06   -3.77490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.00983e+02   -4.15284e+01    4.86315e-06

           Step           Time
       14910000    29820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44745e+03    2.58510e+04    1.76977e+04    1.54451e+03   -4.41093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11825e+03    1.50257e+05    7.96648e+05   -4.44026e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18504e+04   -4.77662e+06    9.35514e+05   -3.84111e+06   -3.77488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.01381e+02    2.49015e+01    4.96024e-06

           Step           Time
       14915000    29830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62406e+03    2.64576e+04    1.78462e+04    1.60970e+03   -4.43593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07699e+03    1.50322e+05    7.99280e+05   -4.44173e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21950e+04   -4.77634e+06    9.36204e+05   -3.84013e+06   -3.77481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.01514e+02    3.63591e+01    4.96050e-06

           Step           Time
       14920000    29840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44883e+03    2.60144e+04    1.78783e+04    1.66256e+03   -4.46680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10156e+03    1.50563e+05    7.97501e+05   -4.43242e+04   -5.76870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20290e+04   -4.77430e+06    9.36653e+05   -3.83764e+06   -3.77477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.00671e+02    5.34535e+00    4.92603e-06

           Step           Time
       14925000    29850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90570e+03    2.62120e+04    1.77961e+04    1.49744e+03   -4.46735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03336e+03    1.50623e+05    8.01842e+05   -4.43356e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22402e+04   -4.77485e+06    9.36755e+05   -3.83810e+06   -3.77471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.00775e+02    5.64951e+01    4.91063e-06

           Step           Time
       14930000    29860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64233e+03    2.62406e+04    1.77493e+04    1.67240e+03   -4.43331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17863e+03    1.49774e+05    7.93853e+05   -4.44667e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20405e+04   -4.78061e+06    9.38224e+05   -3.84238e+06   -3.77476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.01962e+02   -5.76508e+01    5.08760e-06

           Step           Time
       14935000    29870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61438e+03    2.60393e+04    1.78511e+04    1.53724e+03   -4.43540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06604e+03    1.50104e+05    7.96345e+05   -4.44017e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20911e+04   -4.77411e+06    9.35123e+05   -3.83899e+06   -3.77476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.01372e+02   -2.60010e-01    4.90086e-06

           Step           Time
       14940000    29880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63580e+03    2.61797e+04    1.76719e+04    1.56681e+03   -4.56015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26569e+03    1.50608e+05    7.98511e+05   -4.44380e+04   -5.76963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20438e+04   -4.77415e+06    9.37168e+05   -3.83698e+06   -3.77468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.01702e+02    4.59459e+01    4.95220e-06

           Step           Time
       14945000    29890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42083e+03    2.59008e+04    1.77636e+04    1.49308e+03   -4.42367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13527e+03    1.50573e+05    7.98058e+05   -4.44191e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21884e+04   -4.77641e+06    9.35785e+05   -3.84062e+06   -3.77470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.01530e+02    3.81142e+01    4.99785e-06

           Step           Time
       14950000    29900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58227e+03    2.57078e+04    1.77686e+04    1.59206e+03   -4.46144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25291e+03    1.50734e+05    7.99586e+05   -4.44325e+04   -5.77590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23447e+04   -4.77922e+06    9.36992e+05   -3.84223e+06   -3.77466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01651e+02    6.75667e+01    4.91381e-06

           Step           Time
       14955000    29910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70112e+03    2.60429e+04    1.77795e+04    1.60708e+03   -4.40239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33347e+03    1.50027e+05    7.97845e+05   -4.44231e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21944e+04   -4.77368e+06    9.37470e+05   -3.83621e+06   -3.77465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.01567e+02    2.60043e+01    4.98077e-06

           Step           Time
       14960000    29920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48644e+03    2.64098e+04    1.76493e+04    1.58380e+03   -4.46850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11489e+03    1.50884e+05    8.00160e+05   -4.43503e+04   -5.77377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22394e+04   -4.77606e+06    9.38866e+05   -3.83720e+06   -3.77461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13730e+02   -2.00907e+02    4.48360e+01    4.90177e-06

           Step           Time
       14965000    29930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46355e+03    2.58533e+04    1.79846e+04    1.54784e+03   -4.54204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06515e+03    1.50473e+05    7.97438e+05   -4.43894e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19504e+04   -4.77710e+06    9.35011e+05   -3.84209e+06   -3.77464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.01261e+02   -1.84021e+00    5.01751e-06

           Step           Time
       14970000    29940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48552e+03    2.64898e+04    1.77952e+04    1.64869e+03   -4.39156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94908e+03    1.50496e+05    7.95065e+05   -4.44402e+04   -5.76910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20447e+04   -4.77695e+06    9.37098e+05   -3.83986e+06   -3.77462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.01722e+02   -1.86392e+01    4.84013e-06

           Step           Time
       14975000    29950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77071e+03    2.58513e+04    1.76199e+04    1.70807e+03   -4.41180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02064e+03    1.50502e+05    7.99439e+05   -4.44162e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22353e+04   -4.77950e+06    9.35406e+05   -3.84410e+06   -3.77457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.01504e+02    1.62207e+01    4.94910e-06

           Step           Time
       14980000    29960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39841e+03    2.65019e+04    1.76388e+04    1.58505e+03   -4.33030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09249e+03    1.49701e+05    7.95710e+05   -4.43551e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24933e+04   -4.77453e+06    9.37699e+05   -3.83683e+06   -3.77456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.00950e+02   -1.30181e+01    4.94838e-06

           Step           Time
       14985000    29970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47482e+03    2.55966e+04    1.77715e+04    1.56610e+03   -4.46085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17849e+03    1.50176e+05    7.95671e+05   -4.44098e+04   -5.77149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24161e+04   -4.77951e+06    9.33067e+05   -3.84644e+06   -3.77457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11792e+02   -2.01446e+02   -3.43546e+01    4.86524e-06

           Step           Time
       14990000    29980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60837e+03    2.59679e+04    1.77933e+04    1.62760e+03   -4.43257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21041e+03    1.50448e+05    7.98586e+05   -4.43919e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20519e+04   -4.77665e+06    9.35846e+05   -3.84080e+06   -3.77454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.01284e+02    4.12532e+01    5.09116e-06

           Step           Time
       14995000    29990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63360e+03    2.62829e+04    1.78206e+04    1.47495e+03   -4.55225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04843e+03    1.50614e+05    7.99797e+05   -4.44639e+04   -5.77462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22675e+04   -4.77770e+06    9.35504e+05   -3.84219e+06   -3.77445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.01937e+02    6.22913e+01    5.01458e-06

           Step           Time
       15000000    30000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33122e+03    2.64017e+04    1.77625e+04    1.60719e+03   -4.53236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10105e+03    1.50055e+05    7.94182e+05   -4.44258e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19737e+04   -4.77823e+06    9.34989e+05   -3.84324e+06   -3.77451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01591e+02   -3.15965e+01    4.91189e-06

           Step           Time
       15005000    30010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93286e+03    2.59830e+04    1.76505e+04    1.66025e+03   -4.49276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09770e+03    1.49905e+05    7.95594e+05   -4.44123e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18477e+04   -4.77799e+06    9.39197e+05   -3.83879e+06   -3.77447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.01469e+02   -2.56889e+01    4.86633e-06

           Step           Time
       15010000    30020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95177e+03    2.60406e+04    1.76384e+04    1.65825e+03   -4.45566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14823e+03    1.50396e+05    7.97034e+05   -4.43762e+04   -5.77324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20646e+04   -4.78013e+06    9.35983e+05   -3.84415e+06   -3.77446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.01142e+02   -1.48343e+00    4.91661e-06

           Step           Time
       15015000    30030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25036e+03    2.60338e+04    1.78949e+04    1.59566e+03   -4.39997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06201e+03    1.50058e+05    7.98438e+05   -4.44310e+04   -5.77545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24356e+04   -4.78051e+06    9.33484e+05   -3.84703e+06   -3.77435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.01638e+02    4.99362e+00    4.81018e-06

           Step           Time
       15020000    30040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56401e+03    2.59891e+04    1.77707e+04    1.57140e+03   -4.53628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11079e+03    1.49795e+05    7.96247e+05   -4.43623e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22764e+04   -4.77632e+06    9.35956e+05   -3.84036e+06   -3.77439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.01016e+02   -1.08029e+01    4.94631e-06

Writing checkpoint, step 15022700 at Sun Mar 24 22:51:56 2024


           Step           Time
       15025000    30050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59440e+03    2.65844e+04    1.76623e+04    1.63453e+03   -4.48756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02326e+03    1.50232e+05    7.93612e+05   -4.44077e+04   -5.76635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21311e+04   -4.77577e+06    9.38288e+05   -3.83748e+06   -3.77432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.01427e+02   -2.86161e+01    4.94066e-06

           Step           Time
       15030000    30060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19670e+03    2.62151e+04    1.75852e+04    1.56726e+03   -4.48210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25393e+03    1.49860e+05    7.94396e+05   -4.43705e+04   -5.76641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21681e+04   -4.77602e+06    9.31894e+05   -3.84412e+06   -3.77431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11400e+02   -2.01090e+02    1.00307e+00    5.03027e-06

           Step           Time
       15035000    30070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62571e+03    2.57082e+04    1.78597e+04    1.68219e+03   -4.48866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13342e+03    1.50173e+05    7.99000e+05   -4.43586e+04   -5.77536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22825e+04   -4.77974e+06    9.37418e+05   -3.84233e+06   -3.77437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.00982e+02   -9.18735e+00    4.88042e-06

           Step           Time
       15040000    30080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46274e+03    2.59306e+04    1.77473e+04    1.62678e+03   -4.37283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07362e+03    1.50828e+05    7.98202e+05   -4.44257e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21385e+04   -4.77526e+06    9.37030e+05   -3.83823e+06   -3.77431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.01590e+02    4.20528e+01    4.95758e-06

           Step           Time
       15045000    30090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41528e+03    2.58684e+04    1.77126e+04    1.55086e+03   -4.49080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19997e+03    1.50098e+05    7.95294e+05   -4.44145e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22076e+04   -4.77705e+06    9.33465e+05   -3.84359e+06   -3.77423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11925e+02   -2.01489e+02   -6.36792e+00    4.96123e-06

           Step           Time
       15050000    30100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37413e+03    2.58821e+04    1.77491e+04    1.54442e+03   -4.63667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17968e+03    1.49881e+05    7.98705e+05   -4.44612e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20842e+04   -4.78049e+06    9.35862e+05   -3.84463e+06   -3.77428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.01912e+02    4.34223e+01    4.92509e-06

           Step           Time
       15055000    30110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41258e+03    2.63461e+04    1.78914e+04    1.63774e+03   -4.44226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04303e+03    1.50306e+05    7.95724e+05   -4.43583e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22681e+04   -4.77584e+06    9.36676e+05   -3.83917e+06   -3.77419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.00980e+02   -4.77396e+01    4.86426e-06

           Step           Time
       15060000    30120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54880e+03    2.63735e+04    1.80629e+04    1.65445e+03   -4.48893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15881e+03    1.50413e+05    7.94671e+05   -4.44537e+04   -5.76532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21516e+04   -4.77322e+06    9.41891e+05   -3.83133e+06   -3.77419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14741e+02   -2.01844e+02    2.01624e+01    4.91269e-06

           Step           Time
       15065000    30130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49898e+03    2.63679e+04    1.77797e+04    1.52166e+03   -4.40569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04227e+03    1.50396e+05    7.98911e+05   -4.45153e+04   -5.77336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22035e+04   -4.77756e+06    9.35158e+05   -3.84240e+06   -3.77412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.02403e+02    6.12467e+01    4.90287e-06

           Step           Time
       15070000    30140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42391e+03    2.59290e+04    1.76736e+04    1.58986e+03   -4.42878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12257e+03    1.50568e+05    7.96838e+05   -4.44336e+04   -5.77255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20885e+04   -4.77918e+06    9.39999e+05   -3.83918e+06   -3.77422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14109e+02   -2.01662e+02    1.13811e+01    4.80569e-06

           Step           Time
       15075000    30150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43616e+03    2.59165e+04    1.75724e+04    1.52278e+03   -4.31721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25672e+03    1.50378e+05    7.97603e+05   -4.44047e+04   -5.77269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19283e+04   -4.77880e+06    9.37668e+05   -3.84113e+06   -3.77419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01400e+02    5.59019e+00    4.92871e-06

           Step           Time
       15080000    30160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73433e+03    2.57557e+04    1.78363e+04    1.62319e+03   -4.41502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11092e+03    1.50539e+05    7.99543e+05   -4.43831e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23340e+04   -4.77758e+06    9.37152e+05   -3.84043e+06   -3.77418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01205e+02    2.88181e+01    4.88637e-06

           Step           Time
       15085000    30170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36109e+03    2.62107e+04    1.74850e+04    1.62818e+03   -4.42515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00567e+03    1.50897e+05    7.99135e+05   -4.44031e+04   -5.77648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20650e+04   -4.78052e+06    9.34745e+05   -3.84578e+06   -3.77409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.01385e+02   -1.10883e+01    4.89606e-06

           Step           Time
       15090000    30180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68215e+03    2.64373e+04    1.77053e+04    1.62069e+03   -4.45007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15466e+03    1.50110e+05    7.95098e+05   -4.44173e+04   -5.76572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19307e+04   -4.77385e+06    9.39392e+05   -3.83446e+06   -3.77412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.01514e+02    2.94466e+01    4.79034e-06

           Step           Time
       15095000    30190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14495e+03    2.63150e+04    1.77769e+04    1.53649e+03   -4.40567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14355e+03    1.50418e+05    7.97011e+05   -4.43833e+04   -5.77024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20112e+04   -4.77667e+06    9.34762e+05   -3.84191e+06   -3.77409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.01206e+02   -1.10481e+01    4.92696e-06

           Step           Time
       15100000    30200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67454e+03    2.61537e+04    1.79084e+04    1.62619e+03   -4.47575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15346e+03    1.50098e+05    7.98346e+05   -4.43966e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21184e+04   -4.77593e+06    9.36567e+05   -3.83936e+06   -3.77403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01326e+02    2.53857e+01    4.92202e-06

           Step           Time
       15105000    30210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59839e+03    2.56856e+04    1.77220e+04    1.51747e+03   -4.37506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18736e+03    1.50172e+05    8.00595e+05   -4.43800e+04   -5.77732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24237e+04   -4.78017e+06    9.36822e+05   -3.84335e+06   -3.77402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.01176e+02    2.56834e+01    4.92180e-06

           Step           Time
       15110000    30220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71753e+03    2.59626e+04    1.76469e+04    1.59395e+03   -4.25102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02134e+03    1.50638e+05    7.98386e+05   -4.44234e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18925e+04   -4.77466e+06    9.36812e+05   -3.83785e+06   -3.77398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.01569e+02    1.84163e+01    4.82334e-06

           Step           Time
       15115000    30230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41211e+03    2.63266e+04    1.77808e+04    1.59911e+03   -4.40143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25001e+03    1.49644e+05    7.94702e+05   -4.44669e+04   -5.76676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20383e+04   -4.77588e+06    9.35169e+05   -3.84071e+06   -3.77402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.01964e+02   -1.10471e+01    4.89980e-06

           Step           Time
       15120000    30240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68793e+03    2.60524e+04    1.78183e+04    1.58877e+03   -4.43035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13702e+03    1.50539e+05    7.93845e+05   -4.43845e+04   -5.76702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24235e+04   -4.77574e+06    9.37065e+05   -3.83868e+06   -3.77397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.01217e+02   -3.42706e+01    4.95977e-06

           Step           Time
       15125000    30250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30147e+03    2.60112e+04    1.78177e+04    1.60128e+03   -4.46713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17206e+03    1.51124e+05    7.95805e+05   -4.42915e+04   -5.76699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25954e+04   -4.77332e+06    9.36215e+05   -3.83711e+06   -3.77388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.00375e+02   -3.68310e+01    4.91525e-06

           Step           Time
       15130000    30260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58426e+03    2.64421e+04    1.77493e+04    1.52895e+03   -4.35261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89902e+03    1.50555e+05    7.97882e+05   -4.44762e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21637e+04   -4.77499e+06    9.36604e+05   -3.83838e+06   -3.77392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.02048e+02    3.45347e+01    4.88893e-06

           Step           Time
       15135000    30270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27119e+03    2.63183e+04    1.75531e+04    1.54001e+03   -4.30219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14623e+03    1.50236e+05    7.95706e+05   -4.44536e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24782e+04   -4.77571e+06    9.34783e+05   -3.84093e+06   -3.77387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.01843e+02   -4.94832e+00    4.89603e-06

           Step           Time
       15140000    30280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24696e+03    2.60614e+04    1.77157e+04    1.52243e+03   -4.32367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17703e+03    1.51044e+05    8.00014e+05   -4.44609e+04   -5.77574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22912e+04   -4.77845e+06    9.38170e+05   -3.84028e+06   -3.77390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13498e+02   -2.01910e+02    5.99997e+01    4.99969e-06

           Step           Time
       15145000    30290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36783e+03    2.59482e+04    1.78243e+04    1.56641e+03   -4.33242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22953e+03    1.50559e+05    7.96708e+05   -4.43726e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21759e+04   -4.77560e+06    9.36876e+05   -3.83873e+06   -3.77385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.01109e+02    7.89195e+00    4.92702e-06

           Step           Time
       15150000    30300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40046e+03    2.62598e+04    1.77011e+04    1.53135e+03   -4.26628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03283e+03    1.50339e+05    7.93876e+05   -4.44542e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22001e+04   -4.77896e+06    9.35742e+05   -3.84322e+06   -3.77379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.01849e+02   -4.76508e+01    4.98172e-06

           Step           Time
       15155000    30310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87134e+03    2.62345e+04    1.77524e+04    1.64530e+03   -4.34129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12420e+03    1.50497e+05    7.96253e+05   -4.43858e+04   -5.76626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22722e+04   -4.77234e+06    9.37639e+05   -3.83470e+06   -3.77378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.01228e+02    1.74348e+01    4.90201e-06

           Step           Time
       15160000    30320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51437e+03    2.61090e+04    1.80258e+04    1.58229e+03   -4.35018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90793e+03    1.50312e+05    7.98788e+05   -4.44114e+04   -5.77554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22496e+04   -4.77981e+06    9.36016e+05   -3.84380e+06   -3.77378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.01461e+02   -1.17292e+01    4.95221e-06

           Step           Time
       15165000    30330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10960e+03    2.64226e+04    1.78329e+04    1.64602e+03   -4.44195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17386e+03    1.50346e+05    7.98714e+05   -4.43829e+04   -5.77402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22846e+04   -4.77831e+06    9.36067e+05   -3.84224e+06   -3.77383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.01203e+02    3.03168e+01    4.91207e-06

           Step           Time
       15170000    30340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40900e+03    2.61308e+04    1.77722e+04    1.46081e+03   -4.33589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21741e+03    1.50476e+05    7.98079e+05   -4.44128e+04   -5.77241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20148e+04   -4.77760e+06    9.36600e+05   -3.84100e+06   -3.77376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.01473e+02    2.75667e+01    4.99931e-06

           Step           Time
       15175000    30350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58860e+03    2.62064e+04    1.78569e+04    1.60340e+03   -4.41341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07655e+03    1.50199e+05    7.96101e+05   -4.44242e+04   -5.76939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21845e+04   -4.77641e+06    9.35520e+05   -3.84089e+06   -3.77373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.01577e+02   -5.08423e-02    5.04967e-06

           Step           Time
       15180000    30360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48308e+03    2.62717e+04    1.77306e+04    1.75364e+03   -4.35770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11409e+03    1.50665e+05    7.96447e+05   -4.43884e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21244e+04   -4.77620e+06    9.37856e+05   -3.83834e+06   -3.77371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.01252e+02    4.38248e-01    4.88573e-06

           Step           Time
       15185000    30370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78185e+03    2.64630e+04    1.77180e+04    1.63082e+03   -4.30888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17150e+03    1.49617e+05    7.93406e+05   -4.44286e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23634e+04   -4.77575e+06    9.37210e+05   -3.83854e+06   -3.77373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.01616e+02   -2.54639e+01    5.00741e-06

           Step           Time
       15190000    30380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77664e+03    2.59550e+04    1.77993e+04    1.65700e+03   -4.35057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16163e+03    1.50770e+05    7.94739e+05   -4.44119e+04   -5.76296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21356e+04   -4.77073e+06    9.38943e+05   -3.83179e+06   -3.77372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.01465e+02    2.92090e+01    4.93236e-06

           Step           Time
       15195000    30390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51591e+03    2.62857e+04    1.76019e+04    1.51912e+03   -4.36427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19120e+03    1.49754e+05    7.95393e+05   -4.43790e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24226e+04   -4.77893e+06    9.36726e+05   -3.84220e+06   -3.77367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.01167e+02   -2.65325e+01    4.89651e-06

           Step           Time
       15200000    30400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72860e+03    2.60359e+04    1.79117e+04    1.62482e+03   -4.28018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08128e+03    1.50290e+05    7.98049e+05   -4.44606e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24080e+04   -4.77678e+06    9.38156e+05   -3.83862e+06   -3.77361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.01906e+02    3.82183e+01    4.85463e-06

           Step           Time
       15205000    30410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35136e+03    2.60362e+04    1.76297e+04    1.58468e+03   -4.38439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22568e+03    1.50482e+05    7.96046e+05   -4.43739e+04   -5.76675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22800e+04   -4.77387e+06    9.39132e+05   -3.83474e+06   -3.77361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13819e+02   -2.01121e+02    2.48490e+01    4.89951e-06

Writing checkpoint, step 15206000 at Sun Mar 24 23:06:56 2024


           Step           Time
       15210000    30420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59366e+03    2.59535e+04    1.78675e+04    1.68705e+03   -4.46959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13873e+03    1.50349e+05    7.97612e+05   -4.44627e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22333e+04   -4.77461e+06    9.35989e+05   -3.83862e+06   -3.77353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.01925e+02    5.72312e+01    5.03124e-06

           Step           Time
       15215000    30430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72715e+03    2.63826e+04    1.78763e+04    1.68396e+03   -4.42156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13771e+03    1.50107e+05    7.99555e+05   -4.44300e+04   -5.77528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24003e+04   -4.77826e+06    9.39552e+05   -3.83870e+06   -3.77357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.01629e+02    2.57452e+01    4.94611e-06

           Step           Time
       15220000    30440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44029e+03    2.62018e+04    1.75422e+04    1.56899e+03   -4.40741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04023e+03    1.50407e+05    7.96683e+05   -4.44402e+04   -5.77164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22346e+04   -4.77837e+06    9.38358e+05   -3.84001e+06   -3.77357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.01722e+02    2.10126e+00    4.91134e-06

           Step           Time
       15225000    30450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37967e+03    2.62871e+04    1.77291e+04    1.57019e+03   -4.37065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12096e+03    1.50520e+05    7.96175e+05   -4.43599e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20664e+04   -4.77611e+06    9.37002e+05   -3.83910e+06   -3.77352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.00994e+02   -2.93676e+01    5.08601e-06

           Step           Time
       15230000    30460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52721e+03    2.62509e+04    1.76232e+04    1.64102e+03   -4.42175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28643e+03    1.51205e+05    7.95493e+05   -4.44157e+04   -5.76594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23141e+04   -4.77244e+06    9.37434e+05   -3.83501e+06   -3.77346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.01499e+02    3.74439e+01    4.91224e-06

           Step           Time
       15235000    30470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58060e+03    2.59960e+04    1.76750e+04    1.62707e+03   -4.30833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13178e+03    1.50477e+05    7.96774e+05   -4.44170e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20522e+04   -4.77546e+06    9.39282e+05   -3.83618e+06   -3.77350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.01511e+02    1.89120e+01    4.97422e-06

           Step           Time
       15240000    30480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44693e+03    2.61690e+04    1.79621e+04    1.63940e+03   -4.41793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02362e+03    1.50129e+05    7.94954e+05   -4.43934e+04   -5.77082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22719e+04   -4.77903e+06    9.37396e+05   -3.84164e+06   -3.77342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01297e+02   -4.94590e+01    4.97533e-06

           Step           Time
       15245000    30490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50055e+03    2.58200e+04    1.76722e+04    1.59542e+03   -4.43325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19556e+03    1.50281e+05    7.99305e+05   -4.43390e+04   -5.77179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18848e+04   -4.77631e+06    9.36029e+05   -3.84028e+06   -3.77347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.00805e+02    2.54693e+01    4.89152e-06

           Step           Time
       15250000    30500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52004e+03    2.62576e+04    1.77492e+04    1.65967e+03   -4.30321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18202e+03    1.50017e+05    7.95524e+05   -4.44000e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20717e+04   -4.77882e+06    9.37052e+05   -3.84177e+06   -3.77335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01357e+02   -1.08020e+01    4.89579e-06

           Step           Time
       15255000    30510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38634e+03    2.57835e+04    1.78347e+04    1.69358e+03   -4.21674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13250e+03    1.50266e+05    7.95570e+05   -4.44798e+04   -5.77123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21735e+04   -4.77909e+06    9.36440e+05   -3.84265e+06   -3.77336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.02081e+02    1.37928e+01    4.88614e-06

           Step           Time
       15260000    30520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63171e+03    2.58258e+04    1.78223e+04    1.57856e+03   -4.34796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11658e+03    1.50482e+05    7.97570e+05   -4.44123e+04   -5.77166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22253e+04   -4.77717e+06    9.35236e+05   -3.84193e+06   -3.77333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.01469e+02   -3.76640e+00    4.87154e-06

           Step           Time
       15265000    30530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54153e+03    2.59285e+04    1.78871e+04    1.67746e+03   -4.44535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18524e+03    1.51005e+05    7.96694e+05   -4.44133e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21315e+04   -4.77772e+06    9.39593e+05   -3.83812e+06   -3.77339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13973e+02   -2.01478e+02    2.37802e+00    4.95129e-06

           Step           Time
       15270000    30540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54827e+03    2.61726e+04    1.76744e+04    1.62440e+03   -4.39036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17805e+03    1.50662e+05    7.93042e+05   -4.42712e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20862e+04   -4.77497e+06    9.35731e+05   -3.83924e+06   -3.77332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.00192e+02   -7.95946e+01    4.89195e-06

           Step           Time
       15275000    30550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72333e+03    2.59199e+04    1.75750e+04    1.65206e+03   -4.43403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16704e+03    1.50274e+05    7.95248e+05   -4.43775e+04   -5.76826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25205e+04   -4.77599e+06    9.35791e+05   -3.84020e+06   -3.77332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01153e+02   -3.75845e+01    4.94521e-06

           Step           Time
       15280000    30560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56249e+03    2.64548e+04    1.78357e+04    1.53975e+03   -4.40120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10839e+03    1.50425e+05    7.97197e+05   -4.43350e+04   -5.76983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23879e+04   -4.77505e+06    9.38835e+05   -3.83622e+06   -3.77329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.00769e+02   -1.70277e+01    4.94745e-06

           Step           Time
       15285000    30570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49829e+03    2.62525e+04    1.76175e+04    1.62143e+03   -4.39156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00170e+03    1.50658e+05    7.97404e+05   -4.43996e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20530e+04   -4.77747e+06    9.35869e+05   -3.84160e+06   -3.77331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.01354e+02   -2.24358e+00    4.80108e-06

           Step           Time
       15290000    30580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48329e+03    2.61773e+04    1.76421e+04    1.60699e+03   -4.46496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00633e+03    1.50782e+05    7.99299e+05   -4.43892e+04   -5.77297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17746e+04   -4.77705e+06    9.34458e+05   -3.84259e+06   -3.77331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12257e+02   -2.01259e+02    4.85022e+01    4.99341e-06

           Step           Time
       15295000    30590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33829e+03    2.57731e+04    1.77833e+04    1.53409e+03   -4.36527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05949e+03    1.50673e+05    7.97053e+05   -4.44320e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22802e+04   -4.77812e+06    9.35674e+05   -3.84244e+06   -3.77330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.01647e+02   -1.18945e+00    4.87146e-06

           Step           Time
       15300000    30600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77056e+03    2.65314e+04    1.76367e+04    1.63480e+03   -4.39871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99881e+03    1.50297e+05    7.92566e+05   -4.43493e+04   -5.76244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21884e+04   -4.77256e+06    9.35577e+05   -3.83699e+06   -3.77326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.00899e+02   -8.83418e+01    4.95445e-06

           Step           Time
       15305000    30610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52836e+03    2.64927e+04    1.78162e+04    1.57222e+03   -4.49123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24753e+03    1.49937e+05    7.96710e+05   -4.44557e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22152e+04   -4.77771e+06    9.37626e+05   -3.84008e+06   -3.77326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.01862e+02    1.97254e+01    4.99347e-06

           Step           Time
       15310000    30620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87567e+03    2.65621e+04    1.76765e+04    1.62518e+03   -4.37081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14170e+03    1.50349e+05    7.99455e+05   -4.44100e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24524e+04   -4.77353e+06    9.40297e+05   -3.83323e+06   -3.77325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14208e+02   -2.01447e+02    4.49988e+01    4.92930e-06

           Step           Time
       15315000    30630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44990e+03    2.64496e+04    1.78110e+04    1.64875e+03   -4.37877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16045e+03    1.50835e+05    7.97224e+05   -4.43564e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22122e+04   -4.77500e+06    9.39131e+05   -3.83587e+06   -3.77316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13819e+02   -2.00962e+02    1.94218e+01    4.99627e-06

           Step           Time
       15320000    30640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34305e+03    2.60006e+04    1.78011e+04    1.58342e+03   -4.49104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23607e+03    1.50561e+05    7.96177e+05   -4.43741e+04   -5.76873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20875e+04   -4.77581e+06    9.36798e+05   -3.83901e+06   -3.77322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.01123e+02    3.45235e+00    4.98038e-06

           Step           Time
       15325000    30650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44642e+03    2.64597e+04    1.76807e+04    1.58603e+03   -4.39315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07070e+03    1.49889e+05    7.98410e+05   -4.43960e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19501e+04   -4.77756e+06    9.37116e+05   -3.84044e+06   -3.77316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.01321e+02    3.66717e+01    5.10823e-06

           Step           Time
       15330000    30660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41128e+03    2.59762e+04    1.78812e+04    1.53041e+03   -4.58434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16072e+03    1.50330e+05    7.90530e+05   -4.43599e+04   -5.76299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26425e+04   -4.77547e+06    9.35576e+05   -3.83989e+06   -3.77313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.00994e+02   -1.10209e+02    5.05992e-06

           Step           Time
       15335000    30670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62199e+03    2.60181e+04    1.78330e+04    1.63250e+03   -4.39200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08107e+03    1.50213e+05    7.92629e+05   -4.44039e+04   -5.76459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23432e+04   -4.77501e+06    9.38256e+05   -3.83676e+06   -3.77310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.01392e+02   -6.56657e+01    4.96252e-06

           Step           Time
       15340000    30680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41597e+03    2.59443e+04    1.78244e+04    1.55383e+03   -4.35555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25743e+03    1.50460e+05    7.93370e+05   -4.44449e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20959e+04   -4.77621e+06    9.36253e+05   -3.83996e+06   -3.77304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.01764e+02   -2.34371e+01    4.97184e-06

           Step           Time
       15345000    30690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42564e+03    2.58184e+04    1.76151e+04    1.56128e+03   -4.44670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26142e+03    1.50142e+05    7.98024e+05   -4.43842e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22674e+04   -4.77738e+06    9.37331e+05   -3.84005e+06   -3.77306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.01214e+02    2.86089e+01    4.98133e-06

           Step           Time
       15350000    30700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71449e+03    2.61764e+04    1.77534e+04    1.63154e+03   -4.34606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02885e+03    1.50160e+05    7.96913e+05   -4.44097e+04   -5.76815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21918e+04   -4.77433e+06    9.36147e+05   -3.83818e+06   -3.77301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.01445e+02    2.96570e+01    5.07623e-06

           Step           Time
       15355000    30710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62114e+03    2.58747e+04    1.79053e+04    1.67321e+03   -4.49732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20046e+03    1.50733e+05    7.96686e+05   -4.43839e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23151e+04   -4.77451e+06    9.37080e+05   -3.83743e+06   -3.77297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01211e+02   -2.53958e+00    4.94157e-06

           Step           Time
       15360000    30720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41230e+03    2.59132e+04    1.78008e+04    1.55567e+03   -4.60182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04108e+03    1.51068e+05    8.00643e+05   -4.44563e+04   -5.77921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22600e+04   -4.78157e+06    9.33222e+05   -3.84835e+06   -3.77292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11844e+02   -2.01867e+02    2.41625e+01    4.91851e-06

           Step           Time
       15365000    30730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46634e+03    2.63435e+04    1.74549e+04    1.58989e+03   -4.47500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04660e+03    1.50664e+05    7.95567e+05   -4.44709e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22915e+04   -4.77821e+06    9.37524e+05   -3.84069e+06   -3.77294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.02000e+02    2.22113e+01    4.96807e-06

           Step           Time
       15370000    30740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42294e+03    2.58893e+04    1.78817e+04    1.59863e+03   -4.46227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06730e+03    1.50946e+05    7.98915e+05   -4.44517e+04   -5.77665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23814e+04   -4.78046e+06    9.36863e+05   -3.84360e+06   -3.77287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.01825e+02    2.85054e+01    5.03947e-06

           Step           Time
       15375000    30750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33415e+03    2.57042e+04    1.75200e+04    1.53331e+03   -4.47260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16144e+03    1.50776e+05    7.99494e+05   -4.44015e+04   -5.77848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21392e+04   -4.78269e+06    9.37208e+05   -3.84548e+06   -3.77292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.01371e+02    1.07826e+01    5.03082e-06

           Step           Time
       15380000    30760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51477e+03    2.57605e+04    1.77565e+04    1.59026e+03   -4.32472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22326e+03    1.50590e+05    7.98540e+05   -4.43624e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22836e+04   -4.77583e+06    9.40153e+05   -3.83567e+06   -3.77287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14160e+02   -2.01017e+02    4.14137e+01    5.10913e-06

           Step           Time
       15385000    30770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67724e+03    2.59178e+04    1.77685e+04    1.61793e+03   -4.42880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25665e+03    1.50364e+05    7.96386e+05   -4.44340e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22808e+04   -4.77336e+06    9.36372e+05   -3.83699e+06   -3.77282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01666e+02    9.99997e+00    5.02418e-06

           Step           Time
       15390000    30780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24902e+03    2.63139e+04    1.76041e+04    1.67536e+03   -4.36008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16916e+03    1.50663e+05    7.97973e+05   -4.44591e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20245e+04   -4.77689e+06    9.32346e+05   -3.84455e+06   -3.77276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.01893e+02    4.53896e+01    4.93655e-06

           Step           Time
       15395000    30790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54251e+03    2.62834e+04    1.77242e+04    1.64834e+03   -4.48518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02186e+03    1.50911e+05    7.99251e+05   -4.44251e+04   -5.77329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22509e+04   -4.77657e+06    9.39134e+05   -3.83743e+06   -3.77277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.01585e+02    4.60313e+01    5.06270e-06

Writing checkpoint, step 15397400 at Sun Mar 24 23:21:56 2024


           Step           Time
       15400000    30800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56354e+03    2.63575e+04    1.74967e+04    1.59726e+03   -4.39196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12306e+03    1.50295e+05    7.97922e+05   -4.43932e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21668e+04   -4.77546e+06    9.35638e+05   -3.83982e+06   -3.77275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.01295e+02    6.02785e+01    4.98992e-06

           Step           Time
       15405000    30810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58080e+03    2.66210e+04    1.77050e+04    1.72961e+03   -4.42447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13763e+03    1.49615e+05    7.97420e+05   -4.43294e+04   -5.76746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23244e+04   -4.77308e+06    9.39347e+05   -3.83373e+06   -3.77275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.00718e+02    7.23898e+00    5.09385e-06

           Step           Time
       15410000    30820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58319e+03    2.65883e+04    1.78854e+04    1.56469e+03   -4.37424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00606e+03    1.49946e+05    7.99724e+05   -4.44187e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22670e+04   -4.77679e+06    9.36998e+05   -3.83979e+06   -3.77272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01527e+02    2.44908e+01    5.02543e-06

           Step           Time
       15415000    30830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53908e+03    2.58233e+04    1.75138e+04    1.59472e+03   -4.27722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06553e+03    1.50042e+05    7.98189e+05   -4.43934e+04   -5.77293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21189e+04   -4.77871e+06    9.36010e+05   -3.84270e+06   -3.77276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.01297e+02    3.12868e+01    4.99246e-06

           Step           Time
       15420000    30840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32821e+03    2.61348e+04    1.77193e+04    1.54352e+03   -4.36832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10820e+03    1.50488e+05    7.94932e+05   -4.42769e+04   -5.76525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23521e+04   -4.77329e+06    9.33708e+05   -3.83958e+06   -3.77268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.00244e+02   -5.02936e+01    4.92491e-06

           Step           Time
       15425000    30850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45725e+03    2.56259e+04    1.78752e+04    1.52087e+03   -4.42519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18413e+03    1.50799e+05    7.95274e+05   -4.44270e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20401e+04   -4.77910e+06    9.39649e+05   -3.83945e+06   -3.77274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13992e+02   -2.01601e+02   -1.55519e+01    5.06384e-06

           Step           Time
       15430000    30860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12786e+03    2.60804e+04    1.75601e+04    1.53168e+03   -4.47173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05822e+03    1.50618e+05    7.97142e+05   -4.44373e+04   -5.77560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20499e+04   -4.78234e+06    9.33401e+05   -3.84894e+06   -3.77266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.01695e+02   -4.35726e+01    5.07096e-06

           Step           Time
       15435000    30870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56196e+03    2.59490e+04    1.76390e+04    1.63627e+03   -4.37491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38064e+03    1.50130e+05    7.98250e+05   -4.43959e+04   -5.77182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22128e+04   -4.77683e+06    9.36984e+05   -3.83985e+06   -3.77266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.01320e+02    3.69135e+01    4.96730e-06

           Step           Time
       15440000    30880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61069e+03    2.61487e+04    1.77162e+04    1.68361e+03   -4.44147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04269e+03    1.50317e+05    7.96640e+05   -4.43916e+04   -5.76930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19304e+04   -4.77604e+06    9.38478e+05   -3.83756e+06   -3.77260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.01281e+02   -1.39897e+01    4.91778e-06

           Step           Time
       15445000    30890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64551e+03    2.64006e+04    1.78712e+04    1.65628e+03   -4.26555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06080e+03    1.50579e+05    7.96703e+05   -4.44335e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21261e+04   -4.77967e+06    9.38631e+05   -3.84104e+06   -3.77257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.01660e+02   -1.66668e+01    5.06861e-06

           Step           Time
       15450000    30900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61477e+03    2.57200e+04    1.77614e+04    1.61930e+03   -4.46877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93366e+03    1.50442e+05    7.93112e+05   -4.43752e+04   -5.76828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23663e+04   -4.77856e+06    9.37175e+05   -3.84138e+06   -3.77261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.01132e+02   -9.00685e+01    4.89091e-06

           Step           Time
       15455000    30910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62754e+03    2.58521e+04    1.79884e+04    1.60766e+03   -4.53606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24373e+03    1.50792e+05    7.93670e+05   -4.43425e+04   -5.76363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21141e+04   -4.77261e+06    9.37119e+05   -3.83549e+06   -3.77253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.00837e+02   -1.87188e+01    4.95443e-06

           Step           Time
       15460000    30920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35593e+03    2.62661e+04    1.74259e+04    1.71988e+03   -4.32542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12185e+03    1.50150e+05    7.98077e+05   -4.44288e+04   -5.77151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19765e+04   -4.77717e+06    9.36679e+05   -3.84049e+06   -3.77255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.01619e+02    1.89943e+01    4.99650e-06

           Step           Time
       15465000    30930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43096e+03    2.60655e+04    1.75620e+04    1.61672e+03   -4.42076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08716e+03    1.50624e+05    7.94875e+05   -4.43209e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23512e+04   -4.77477e+06    9.36813e+05   -3.83796e+06   -3.77256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.00641e+02   -2.71441e+01    5.08071e-06

           Step           Time
       15470000    30940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24673e+03    2.58565e+04    1.77400e+04    1.61114e+03   -4.57413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01067e+03    1.50136e+05    7.96396e+05   -4.43912e+04   -5.77487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21457e+04   -4.78269e+06    9.35074e+05   -3.84762e+06   -3.77255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.01277e+02   -4.39529e+01    4.96512e-06

           Step           Time
       15475000    30950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45068e+03    2.65042e+04    1.78061e+04    1.56885e+03   -4.48206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21936e+03    1.50280e+05    7.96850e+05   -4.43970e+04   -5.76775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23481e+04   -4.77360e+06    9.38403e+05   -3.83520e+06   -3.77254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.01330e+02    3.48498e+01    5.01230e-06

           Step           Time
       15480000    30960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60264e+03    2.54145e+04    1.77432e+04    1.59656e+03   -4.48324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15578e+03    1.50243e+05    7.98969e+05   -4.44788e+04   -5.77305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20416e+04   -4.77825e+06    9.34318e+05   -3.84393e+06   -3.77239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.02072e+02    5.09068e+01    5.01827e-06

           Step           Time
       15485000    30970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16167e+03    2.64624e+04    1.77806e+04    1.48596e+03   -4.39586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12662e+03    1.50563e+05    8.00210e+05   -4.44081e+04   -5.77274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20955e+04   -4.77565e+06    9.36911e+05   -3.83874e+06   -3.77244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.01430e+02    5.89045e+01    5.10438e-06

           Step           Time
       15490000    30980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47988e+03    2.62396e+04    1.75383e+04    1.56856e+03   -4.39984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14829e+03    1.50576e+05    7.97224e+05   -4.44298e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19785e+04   -4.77749e+06    9.34702e+05   -3.84279e+06   -3.77240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.01628e+02    2.23079e+01    4.95424e-06

           Step           Time
       15495000    30990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42704e+03    2.58311e+04    1.79538e+04    1.62415e+03   -4.50082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21389e+03    1.50298e+05    7.96986e+05   -4.44011e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25427e+04   -4.77684e+06    9.37900e+05   -3.83894e+06   -3.77247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.01367e+02    1.53138e+01    5.04067e-06

           Step           Time
       15500000    31000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22268e+03    2.58847e+04    1.77089e+04    1.52973e+03   -4.43839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19107e+03    1.50500e+05    7.99937e+05   -4.44253e+04   -5.77604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20208e+04   -4.77991e+06    9.38015e+05   -3.84189e+06   -3.77242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.01587e+02    4.23275e+01    4.96965e-06

           Step           Time
       15505000    31010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17802e+03    2.61971e+04    1.77333e+04    1.57743e+03   -4.38181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07362e+03    1.50433e+05    7.98321e+05   -4.43765e+04   -5.77028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20804e+04   -4.77545e+06    9.36076e+05   -3.83937e+06   -3.77238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01145e+02   -8.92885e+00    4.94636e-06

           Step           Time
       15510000    31020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45976e+03    2.63328e+04    1.76657e+04    1.54569e+03   -4.30075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14038e+03    1.49727e+05    7.97729e+05   -4.43848e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20677e+04   -4.77795e+06    9.36951e+05   -3.84100e+06   -3.77231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.01220e+02    2.93484e+00    5.09927e-06

           Step           Time
       15515000    31030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17111e+03    2.61568e+04    1.78278e+04    1.58514e+03   -4.45232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17972e+03    1.50637e+05    7.95572e+05   -4.43312e+04   -5.76582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24973e+04   -4.77298e+06    9.35586e+05   -3.83739e+06   -3.77231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.00734e+02   -9.38081e+00    4.96558e-06

           Step           Time
       15520000    31040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49383e+03    2.59398e+04    1.76673e+04    1.58274e+03   -4.45678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18796e+03    1.51026e+05    7.95664e+05   -4.43782e+04   -5.76872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22604e+04   -4.77573e+06    9.36226e+05   -3.83950e+06   -3.77224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.01160e+02   -2.21991e+01    5.00135e-06

           Step           Time
       15525000    31050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43215e+03    2.58580e+04    1.78911e+04    1.65102e+03   -4.41731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08585e+03    1.50714e+05    7.99143e+05   -4.44336e+04   -5.77359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22692e+04   -4.77740e+06    9.35488e+05   -3.84191e+06   -3.77227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.01662e+02    4.50610e+01    4.91828e-06

           Step           Time
       15530000    31060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37342e+03    2.60754e+04    1.77480e+04    1.63599e+03   -4.53758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21254e+03    1.50885e+05    7.97513e+05   -4.43983e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21861e+04   -4.77533e+06    9.38990e+05   -3.83634e+06   -3.77226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.01342e+02    2.16979e+01    4.95117e-06

           Step           Time
       15535000    31070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63582e+03    2.66551e+04    1.75533e+04    1.49828e+03   -4.43864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13766e+03    1.50506e+05    7.93996e+05   -4.44519e+04   -5.76465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20426e+04   -4.77351e+06    9.34830e+05   -3.83868e+06   -3.77220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.01828e+02   -1.58046e+01    5.01091e-06

           Step           Time
       15540000    31080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75958e+03    2.57270e+04    1.77458e+04    1.57518e+03   -4.52364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06428e+03    1.50253e+05    7.98302e+05   -4.44221e+04   -5.77168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20229e+04   -4.77718e+06    9.38561e+05   -3.83862e+06   -3.77224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.01557e+02    3.16611e+00    4.95115e-06

           Step           Time
       15545000    31090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11035e+03    2.65003e+04    1.75674e+04    1.57160e+03   -4.41447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18653e+03    1.50610e+05    7.95665e+05   -4.43897e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24337e+04   -4.77559e+06    9.36737e+05   -3.83885e+06   -3.77225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.01264e+02   -2.31891e+01    5.06248e-06

           Step           Time
       15550000    31100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49711e+03    2.60301e+04    1.78599e+04    1.60357e+03   -4.52686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99760e+03    1.50121e+05    7.98336e+05   -4.44524e+04   -5.77298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19060e+04   -4.77860e+06    9.34276e+05   -3.84433e+06   -3.77218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12196e+02   -2.01832e+02    5.36543e+00    4.91407e-06

           Step           Time
       15555000    31110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73441e+03    2.61424e+04    1.75904e+04    1.66261e+03   -4.36692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18805e+03    1.50008e+05    7.94104e+05   -4.44310e+04   -5.76686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22827e+04   -4.77594e+06    9.38825e+05   -3.83712e+06   -3.77217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13716e+02   -2.01638e+02   -1.22326e+01    4.88545e-06

           Step           Time
       15560000    31120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39124e+03    2.62087e+04    1.76983e+04    1.57337e+03   -4.40198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07495e+03    1.49975e+05    7.99763e+05   -4.44088e+04   -5.76973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18828e+04   -4.77398e+06    9.36122e+05   -3.83786e+06   -3.77210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.01437e+02    5.63974e+01    5.03078e-06

           Step           Time
       15565000    31130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43784e+03    2.59164e+04    1.77055e+04    1.59701e+03   -4.35551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30522e+03    1.51087e+05    7.96339e+05   -4.44239e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24171e+04   -4.77569e+06    9.37782e+05   -3.83791e+06   -3.77209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01574e+02    3.34627e+01    4.90873e-06

           Step           Time
       15570000    31140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33033e+03    2.59601e+04    1.78172e+04    1.69806e+03   -4.45016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23413e+03    1.50754e+05    7.96723e+05   -4.44505e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20725e+04   -4.77789e+06    9.39821e+05   -3.83806e+06   -3.77212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14049e+02   -2.01815e+02    2.83092e+01    4.95032e-06

           Step           Time
       15575000    31150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37476e+03    2.61340e+04    1.76905e+04    1.61658e+03   -4.46036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14731e+03    1.51201e+05    8.00208e+05   -4.43944e+04   -5.77462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22599e+04   -4.77684e+06    9.35731e+05   -3.84111e+06   -3.77203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.01307e+02    4.21640e+01    4.98458e-06

           Step           Time
       15580000    31160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42038e+03    2.64507e+04    1.79171e+04    1.63119e+03   -4.45993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07315e+03    1.50987e+05    7.95686e+05   -4.43878e+04   -5.76573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23023e+04   -4.77211e+06    9.36469e+05   -3.83564e+06   -3.77200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.01247e+02    7.85033e+00    4.80942e-06

           Step           Time
       15585000    31170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81083e+03    2.64297e+04    1.76456e+04    1.54889e+03   -4.35553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00058e+03    1.50145e+05    7.97355e+05   -4.44780e+04   -5.77397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19633e+04   -4.77991e+06    9.36358e+05   -3.84355e+06   -3.77197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.02064e+02    1.18210e+01    4.87092e-06

           Step           Time
       15590000    31180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41427e+03    2.60513e+04    1.77602e+04    1.55262e+03   -4.42563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04761e+03    1.49974e+05    7.97188e+05   -4.43921e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21471e+04   -4.77853e+06    9.38518e+05   -3.84001e+06   -3.77200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.01285e+02    3.48603e+01    5.10461e-06

           Step           Time
       15595000    31190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33727e+03    2.64089e+04    1.73694e+04    1.61418e+03   -4.47624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08259e+03    1.49761e+05    7.96312e+05   -4.43730e+04   -5.76823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21376e+04   -4.77605e+06    9.35965e+05   -3.84009e+06   -3.77197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.01112e+02   -3.88504e+01    5.04934e-06

Writing checkpoint, step 15595600 at Sun Mar 24 23:36:57 2024


           Step           Time
       15600000    31200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25017e+03    2.63912e+04    1.77739e+04    1.61970e+03   -4.53656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14367e+03    1.50084e+05    7.97060e+05   -4.44679e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20369e+04   -4.77813e+06    9.36339e+05   -3.84179e+06   -3.77191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.01973e+02    2.06219e+01    4.89936e-06

           Step           Time
       15605000    31210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52364e+03    2.62182e+04    1.76612e+04    1.54341e+03   -4.43215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97856e+03    1.50336e+05    7.95446e+05   -4.44141e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20886e+04   -4.77769e+06    9.37735e+05   -3.83996e+06   -3.77196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.01485e+02   -5.31701e+01    4.98045e-06

           Step           Time
       15610000    31220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43682e+03    2.60911e+04    1.75396e+04    1.70109e+03   -4.47643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01181e+03    1.49833e+05    7.93327e+05   -4.43736e+04   -5.76663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77739e+06    9.39421e+05   -3.83797e+06   -3.77197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13916e+02   -2.01118e+02   -3.81287e+01    5.03007e-06

           Step           Time
       15615000    31230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25301e+03    2.65509e+04    1.77473e+04    1.53378e+03   -4.33776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18590e+03    1.49725e+05    7.99140e+05   -4.44120e+04   -5.77637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21728e+04   -4.78081e+06    9.37233e+05   -3.84357e+06   -3.77187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.01466e+02    2.95265e+01    4.89760e-06

           Step           Time
       15620000    31240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28594e+03    2.64063e+04    1.75851e+04    1.50280e+03   -4.53558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05034e+03    1.50166e+05    7.89596e+05   -4.43525e+04   -5.76064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22558e+04   -4.77468e+06    9.37640e+05   -3.83704e+06   -3.77189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.00927e+02   -9.42445e+01    4.91816e-06

           Step           Time
       15625000    31250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32831e+03    2.59327e+04    1.76386e+04    1.55228e+03   -4.45977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20006e+03    1.50011e+05    7.97924e+05   -4.43668e+04   -5.77551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.78153e+06    9.35112e+05   -3.84642e+06   -3.77182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.01057e+02   -2.67732e+01    4.87782e-06

           Step           Time
       15630000    31260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41579e+03    2.62109e+04    1.77726e+04    1.60670e+03   -4.43266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09688e+03    1.49400e+05    7.96892e+05   -4.43938e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21711e+04   -4.78007e+06    9.38394e+05   -3.84168e+06   -3.77185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.01301e+02   -2.66870e+01    4.93307e-06

           Step           Time
       15635000    31270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32836e+03    2.60043e+04    1.72432e+04    1.73011e+03   -4.37971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10400e+03    1.50485e+05    7.97766e+05   -4.43873e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22411e+04   -4.77363e+06    9.36164e+05   -3.83746e+06   -3.77183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01242e+02    4.87991e+01    4.85148e-06

           Step           Time
       15640000    31280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72991e+03    2.60624e+04    1.77510e+04    1.64239e+03   -4.42319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15156e+03    1.50479e+05    7.98778e+05   -4.44054e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22466e+04   -4.77518e+06    9.38175e+05   -3.83700e+06   -3.77182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.01406e+02    6.32626e+01    4.97193e-06

           Step           Time
       15645000    31290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49450e+03    2.61630e+04    1.75636e+04    1.50533e+03   -4.44146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16099e+03    1.50194e+05    7.94509e+05   -4.44280e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17279e+04   -4.77846e+06    9.37620e+05   -3.84084e+06   -3.77185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.01611e+02   -1.98849e+01    4.87993e-06

           Step           Time
       15650000    31300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43430e+03    2.58503e+04    1.76664e+04    1.62871e+03   -4.47523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14780e+03    1.50037e+05    8.01356e+05   -4.44816e+04   -5.77713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23621e+04   -4.77961e+06    9.33961e+05   -3.84565e+06   -3.77176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.02097e+02    7.81193e+01    4.94621e-06

           Step           Time
       15655000    31310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60677e+03    2.59373e+04    1.77027e+04    1.61932e+03   -4.49096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13673e+03    1.50087e+05    7.95074e+05   -4.44089e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17899e+04   -4.77933e+06    9.36807e+05   -3.84252e+06   -3.77177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.01438e+02   -5.29753e+01    4.95236e-06

           Step           Time
       15660000    31320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36737e+03    2.63966e+04    1.77498e+04    1.65831e+03   -4.38446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13799e+03    1.50093e+05    7.93351e+05   -4.44470e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23503e+04   -4.77666e+06    9.40566e+05   -3.83610e+06   -3.77173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14298e+02   -2.01783e+02   -7.71364e+00    5.08451e-06

           Step           Time
       15665000    31330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67708e+03    2.60451e+04    1.78379e+04    1.57456e+03   -4.46639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11613e+03    1.49967e+05    7.99313e+05   -4.44019e+04   -5.77224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22903e+04   -4.77629e+06    9.38702e+05   -3.83758e+06   -3.77169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.01374e+02    4.25099e+01    4.98219e-06

           Step           Time
       15670000    31340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35931e+03    2.62701e+04    1.77163e+04    1.53987e+03   -4.47162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22179e+03    1.49779e+05    8.00515e+05   -4.44714e+04   -5.77869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18972e+04   -4.78234e+06    9.38659e+05   -3.84368e+06   -3.77171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.02004e+02    7.82808e+01    4.99475e-06

           Step           Time
       15675000    31350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37104e+03    2.63689e+04    1.76142e+04    1.64904e+03   -4.40405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16343e+03    1.50296e+05    7.97834e+05   -4.43794e+04   -5.77603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21196e+04   -4.78139e+06    9.35748e+05   -3.84564e+06   -3.77164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.01171e+02   -2.74084e+01    4.93616e-06

           Step           Time
       15680000    31360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31726e+03    2.61595e+04    1.76781e+04    1.61901e+03   -4.44143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29874e+03    1.49701e+05    7.91266e+05   -4.43937e+04   -5.76114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21833e+04   -4.77376e+06    9.34006e+05   -3.83975e+06   -3.77165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.01300e+02   -3.10950e+01    5.03949e-06

           Step           Time
       15685000    31370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24774e+03    2.60750e+04    1.76645e+04    1.62641e+03   -4.48641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30405e+03    1.49590e+05    7.97961e+05   -4.44537e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24958e+04   -4.77611e+06    9.36857e+05   -3.83925e+06   -3.77159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.01844e+02    4.21350e+01    5.08821e-06

           Step           Time
       15690000    31380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52611e+03    2.59130e+04    1.77632e+04    1.69963e+03   -4.48421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22668e+03    1.49935e+05    7.93630e+05   -4.43546e+04   -5.76674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25049e+04   -4.77638e+06    9.35818e+05   -3.84056e+06   -3.77154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.00946e+02   -4.92278e+01    5.08438e-06

           Step           Time
       15695000    31390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55443e+03    2.62461e+04    1.74611e+04    1.51400e+03   -4.51031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11225e+03    1.50306e+05    7.97920e+05   -4.44319e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17928e+04   -4.77641e+06    9.37354e+05   -3.83906e+06   -3.77151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.01646e+02    4.38135e+01    4.95826e-06

           Step           Time
       15700000    31400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70738e+03    2.59591e+04    1.74176e+04    1.55689e+03   -4.48917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14964e+03    1.49839e+05    7.93812e+05   -4.43299e+04   -5.76599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22643e+04   -4.77610e+06    9.38398e+05   -3.83770e+06   -3.77150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.00723e+02   -4.26691e+01    5.01080e-06

           Step           Time
       15705000    31410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24345e+03    2.63240e+04    1.77653e+04    1.60142e+03   -4.44155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20769e+03    1.50050e+05    7.97922e+05   -4.44349e+04   -5.77471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20791e+04   -4.78039e+06    9.36771e+05   -3.84362e+06   -3.77142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01673e+02    3.20885e+01    5.03464e-06

           Step           Time
       15710000    31420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65831e+03    2.60808e+04    1.77949e+04    1.62802e+03   -4.53094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16863e+03    1.49494e+05    7.97125e+05   -4.43276e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23671e+04   -4.77687e+06    9.36346e+05   -3.84052e+06   -3.77145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.00702e+02   -1.12606e+01    5.04604e-06

           Step           Time
       15715000    31430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45138e+03    2.59502e+04    1.80653e+04    1.66241e+03   -4.63867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14293e+03    1.50000e+05    7.96366e+05   -4.44261e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21374e+04   -4.77914e+06    9.37444e+05   -3.84169e+06   -3.77140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.01594e+02    2.11654e+01    4.98518e-06

           Step           Time
       15720000    31440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49893e+03    2.61328e+04    1.76588e+04    1.65453e+03   -4.54133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11936e+03    1.49098e+05    7.92710e+05   -4.43752e+04   -5.76543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21472e+04   -4.77732e+06    9.34710e+05   -3.84261e+06   -3.77138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.01133e+02   -8.88508e+01    4.97411e-06

           Step           Time
       15725000    31450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50110e+03    2.60093e+04    1.79405e+04    1.69657e+03   -4.64610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21225e+03    1.50254e+05    7.91735e+05   -4.44107e+04   -5.75820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22301e+04   -4.76968e+06    9.35830e+05   -3.83385e+06   -3.77134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.01454e+02   -1.67682e+01    4.88797e-06

           Step           Time
       15730000    31460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71216e+03    2.62403e+04    1.78382e+04    1.65022e+03   -4.57933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16860e+03    1.49926e+05    7.96609e+05   -4.44046e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20561e+04   -4.77674e+06    9.37503e+05   -3.83923e+06   -3.77128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.01399e+02   -2.34801e+01    5.01141e-06

           Step           Time
       15735000    31470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48510e+03    2.62751e+04    1.76714e+04    1.65101e+03   -4.35767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17675e+03    1.50424e+05    7.95131e+05   -4.44118e+04   -5.76917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20856e+04   -4.77704e+06    9.36314e+05   -3.84073e+06   -3.77131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01464e+02   -1.47115e+01    5.11695e-06

           Step           Time
       15740000    31480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43950e+03    2.61378e+04    1.79626e+04    1.61929e+03   -4.41925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25293e+03    1.50821e+05    7.96181e+05   -4.44289e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19936e+04   -4.77548e+06    9.36361e+05   -3.83912e+06   -3.77127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.01619e+02    3.12966e+01    5.02499e-06

           Step           Time
       15745000    31490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56946e+03    2.65291e+04    1.76527e+04    1.67843e+03   -4.33645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29477e+03    1.50419e+05    7.94036e+05   -4.44242e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77458e+06    9.38301e+05   -3.83628e+06   -3.77124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.01577e+02   -2.00073e+00    4.89352e-06

           Step           Time
       15750000    31500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33037e+03    2.61631e+04    1.77491e+04    1.53484e+03   -4.37989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10807e+03    1.49918e+05    7.97712e+05   -4.43896e+04   -5.77309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19556e+04   -4.77939e+06    9.36318e+05   -3.84307e+06   -3.77120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01263e+02    1.68448e+00    5.17078e-06

           Step           Time
       15755000    31510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47662e+03    2.60597e+04    1.77473e+04    1.63406e+03   -4.53628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15747e+03    1.50363e+05    8.01737e+05   -4.44266e+04   -5.77804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19408e+04   -4.77989e+06    9.35424e+05   -3.84446e+06   -3.77109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01598e+02    5.77664e+01    5.03329e-06

           Step           Time
       15760000    31520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45936e+03    2.59651e+04    1.76821e+04    1.63675e+03   -4.34321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19732e+03    1.50226e+05    7.96665e+05   -4.44214e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20727e+04   -4.77554e+06    9.36064e+05   -3.83948e+06   -3.77112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.01551e+02    4.87803e+01    4.99938e-06

           Step           Time
       15765000    31530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66338e+03    2.63018e+04    1.75647e+04    1.57245e+03   -4.38163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07981e+03    1.50536e+05    7.95477e+05   -4.44032e+04   -5.76779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20612e+04   -4.77532e+06    9.37602e+05   -3.83771e+06   -3.77116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01386e+02   -8.19536e+00    4.88605e-06

           Step           Time
       15770000    31540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38678e+03    2.59106e+04    1.76645e+04    1.52253e+03   -4.40992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05289e+03    1.50348e+05    7.96545e+05   -4.44256e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21389e+04   -4.77777e+06    9.35363e+05   -3.84241e+06   -3.77108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01589e+02   -5.72136e+00    5.01301e-06

           Step           Time
       15775000    31550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51052e+03    2.58067e+04    1.78274e+04    1.58552e+03   -4.46789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33297e+03    1.50048e+05    7.99270e+05   -4.44143e+04   -5.77485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22675e+04   -4.77908e+06    9.38755e+05   -3.84033e+06   -3.77112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13693e+02   -2.01487e+02    4.67405e+01    5.05343e-06

           Step           Time
       15780000    31560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72051e+03    2.62071e+04    1.76252e+04    1.65731e+03   -4.46969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09395e+03    1.49916e+05    7.97585e+05   -4.43944e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18540e+04   -4.77722e+06    9.36443e+05   -3.84078e+06   -3.77104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.01306e+02    6.62521e-01    4.93002e-06

           Step           Time
       15785000    31570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49177e+03    2.57712e+04    1.77538e+04    1.60537e+03   -4.45154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12752e+03    1.50679e+05    7.96220e+05   -4.44206e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21506e+04   -4.77403e+06    9.38768e+05   -3.83527e+06   -3.77104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01543e+02   -2.74786e+00    4.98453e-06

           Step           Time
       15790000    31580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24380e+03    2.56494e+04    1.75725e+04    1.64415e+03   -4.44302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18442e+03    1.50356e+05    7.95946e+05   -4.44049e+04   -5.76812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20345e+04   -4.77634e+06    9.35702e+05   -3.84064e+06   -3.77105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.01402e+02    8.31503e+00    4.99131e-06

Writing checkpoint, step 15793600 at Sun Mar 24 23:51:56 2024


           Step           Time
       15795000    31590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39477e+03    2.60781e+04    1.76701e+04    1.65591e+03   -4.55728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29172e+03    1.49918e+05    7.95684e+05   -4.43864e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22516e+04   -4.77708e+06    9.38588e+05   -3.83849e+06   -3.77097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.01234e+02    9.63953e+00    5.20292e-06

           Step           Time
       15800000    31600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56992e+03    2.60752e+04    1.77073e+04    1.59719e+03   -4.30858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12758e+03    1.50330e+05    7.94697e+05   -4.43989e+04   -5.76347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24497e+04   -4.77162e+06    9.34756e+05   -3.83686e+06   -3.77094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01348e+02    2.13165e+01    4.93402e-06

           Step           Time
       15805000    31610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42961e+03    2.60736e+04    1.76468e+04    1.61788e+03   -4.56159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20156e+03    1.49939e+05    7.96417e+05   -4.45002e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77748e+06    9.33678e+05   -3.84381e+06   -3.77087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11996e+02   -2.02266e+02    1.07255e+01    5.00934e-06

           Step           Time
       15810000    31620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82816e+03    2.59879e+04    1.78036e+04    1.52128e+03   -4.51215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18706e+03    1.50156e+05    7.94372e+05   -4.44329e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20769e+04   -4.77732e+06    9.39281e+05   -3.83804e+06   -3.77086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.01655e+02   -2.86073e+01    5.08546e-06

           Step           Time
       15815000    31630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55594e+03    2.58915e+04    1.76411e+04    1.55960e+03   -4.39393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18169e+03    1.50155e+05    7.99901e+05   -4.43530e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22136e+04   -4.77369e+06    9.36462e+05   -3.83723e+06   -3.77086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.00932e+02    3.83129e+01    5.18196e-06

           Step           Time
       15820000    31640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51513e+03    2.59678e+04    1.76531e+04    1.54762e+03   -4.36978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22399e+03    1.50285e+05    7.95467e+05   -4.43731e+04   -5.76494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22134e+04   -4.77281e+06    9.36440e+05   -3.83637e+06   -3.77083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.01114e+02    1.32093e+01    5.06702e-06

           Step           Time
       15825000    31650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58384e+03    2.61284e+04    1.78956e+04    1.67615e+03   -4.31771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01006e+03    1.50213e+05    7.98432e+05   -4.43747e+04   -5.77257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20189e+04   -4.77730e+06    9.38017e+05   -3.83928e+06   -3.77079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.01128e+02   -2.44101e+01    4.98280e-06

           Step           Time
       15830000    31660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67298e+03    2.58044e+04    1.76812e+04    1.62304e+03   -4.52313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17550e+03    1.50687e+05    7.99795e+05   -4.44379e+04   -5.77555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19725e+04   -4.77910e+06    9.38509e+05   -3.84059e+06   -3.77082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.01700e+02    4.29020e+01    4.95098e-06

           Step           Time
       15835000    31670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65036e+03    2.60402e+04    1.77670e+04    1.58997e+03   -4.39397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19754e+03    1.50321e+05    7.97707e+05   -4.44381e+04   -5.77353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19882e+04   -4.77910e+06    9.41019e+05   -3.83808e+06   -3.77080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14450e+02   -2.01703e+02    2.86105e+01    5.16029e-06

           Step           Time
       15840000    31680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53829e+03    2.61910e+04    1.75531e+04    1.65471e+03   -4.40065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20836e+03    1.50285e+05    7.98274e+05   -4.44165e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23641e+04   -4.77677e+06    9.39141e+05   -3.83763e+06   -3.77074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.01507e+02    2.93202e+01    5.05842e-06

           Step           Time
       15845000    31690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30880e+03    2.58874e+04    1.77746e+04    1.64984e+03   -4.36024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13111e+03    1.49975e+05    7.99194e+05   -4.44522e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20817e+04   -4.77618e+06    9.36970e+05   -3.83921e+06   -3.77075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.01830e+02    6.84894e+01    5.06451e-06

           Step           Time
       15850000    31700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85293e+03    2.59779e+04    1.76501e+04    1.61198e+03   -4.44980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99899e+03    1.50661e+05    7.94238e+05   -4.43468e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22909e+04   -4.77495e+06    9.40865e+05   -3.83409e+06   -3.77072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14398e+02   -2.00875e+02   -5.87751e+01    5.00183e-06

           Step           Time
       15855000    31710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45281e+03    2.60509e+04    1.77420e+04    1.49790e+03   -4.40881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09820e+03    1.50015e+05    8.01444e+05   -4.44034e+04   -5.77458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25037e+04   -4.77659e+06    9.37388e+05   -3.83920e+06   -3.77067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.01388e+02    7.01602e+01    5.04021e-06

           Step           Time
       15860000    31720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56154e+03    2.65347e+04    1.77518e+04    1.53428e+03   -4.49337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12768e+03    1.49978e+05    7.95927e+05   -4.44768e+04   -5.76455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20265e+04   -4.77208e+06    9.36733e+05   -3.83534e+06   -3.77058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.02054e+02    2.96758e+01    5.03005e-06

           Step           Time
       15865000    31730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34295e+03    2.61914e+04    1.76656e+04    1.68411e+03   -4.42880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20306e+03    1.50093e+05    7.94082e+05   -4.44379e+04   -5.76788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21880e+04   -4.77730e+06    9.35296e+05   -3.84200e+06   -3.77060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.01701e+02   -1.43343e+01    4.96812e-06

           Step           Time
       15870000    31740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45715e+03    2.64424e+04    1.77112e+04    1.64715e+03   -4.43356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21023e+03    1.51153e+05    7.95697e+05   -4.43857e+04   -5.76542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24751e+04   -4.77145e+06    9.38553e+05   -3.83290e+06   -3.77058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.01228e+02    1.19780e+01    4.93856e-06

           Step           Time
       15875000    31750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55654e+03    2.61544e+04    1.77007e+04    1.61786e+03   -4.30790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05487e+03    1.49749e+05    7.98227e+05   -4.44389e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19892e+04   -4.77758e+06    9.35566e+05   -3.84202e+06   -3.77054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.01709e+02    1.45934e+01    4.87004e-06

           Step           Time
       15880000    31760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45596e+03    2.61406e+04    1.78448e+04    1.71995e+03   -4.44614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17372e+03    1.50002e+05    7.95114e+05   -4.44074e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21485e+04   -4.77685e+06    9.37038e+05   -3.83981e+06   -3.77055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.01424e+02   -2.71872e+01    5.08491e-06

           Step           Time
       15885000    31770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48051e+03    2.61108e+04    1.74581e+04    1.67278e+03   -4.33806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13303e+03    1.49457e+05    7.95251e+05   -4.44222e+04   -5.76899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23435e+04   -4.77784e+06    9.37279e+05   -3.84056e+06   -3.77054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01558e+02   -1.57852e+01    5.10680e-06

           Step           Time
       15890000    31780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73917e+03    2.64145e+04    1.75028e+04    1.63764e+03   -4.41139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19922e+03    1.50188e+05    7.94333e+05   -4.44682e+04   -5.76286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21311e+04   -4.77160e+06    9.39059e+05   -3.83254e+06   -3.77055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.01975e+02    1.96952e+01    5.11047e-06

           Step           Time
       15895000    31790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53984e+03    2.55187e+04    1.75720e+04    1.56964e+03   -4.39780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09519e+03    1.50353e+05    7.98413e+05   -4.44055e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20336e+04   -4.77893e+06    9.33851e+05   -3.84508e+06   -3.77046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.01407e+02    1.61414e+01    5.10821e-06

           Step           Time
       15900000    31800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53135e+03    2.58146e+04    1.75503e+04    1.57717e+03   -4.49329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16642e+03    1.50246e+05    7.95080e+05   -4.43211e+04   -5.76604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25281e+04   -4.77437e+06    9.35779e+05   -3.83859e+06   -3.77045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.00643e+02   -2.78320e+01    5.09000e-06

           Step           Time
       15905000    31810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58879e+03    2.60500e+04    1.76741e+04    1.61315e+03   -4.37846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23721e+03    1.49806e+05    7.95180e+05   -4.43997e+04   -5.76892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24687e+04   -4.77708e+06    9.36547e+05   -3.84053e+06   -3.77042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.01355e+02   -1.51572e+01    4.94168e-06

           Step           Time
       15910000    31820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29173e+03    2.58004e+04    1.74976e+04    1.68103e+03   -4.47600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12354e+03    1.50473e+05    7.94980e+05   -4.44710e+04   -5.76204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23620e+04   -4.77078e+06    9.34650e+05   -3.83613e+06   -3.77049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.02001e+02    5.04035e+01    5.07651e-06

           Step           Time
       15915000    31830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45438e+03    2.58382e+04    1.74882e+04    1.52400e+03   -4.61725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07817e+03    1.50001e+05    7.96986e+05   -4.43700e+04   -5.77252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24366e+04   -4.77970e+06    9.33346e+05   -3.84635e+06   -3.77040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11886e+02   -2.01086e+02   -1.87918e+01    4.89910e-06

           Step           Time
       15920000    31840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40908e+03    2.57947e+04    1.77466e+04    1.60970e+03   -4.37402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01793e+03    1.50153e+05    7.95860e+05   -4.44824e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19909e+04   -4.77831e+06    9.36934e+05   -3.84138e+06   -3.77039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.02104e+02   -2.39576e+01    5.00693e-06

           Step           Time
       15925000    31850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57058e+03    2.59367e+04    1.76302e+04    1.56633e+03   -4.48329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15671e+03    1.50094e+05    7.98864e+05   -4.44114e+04   -5.77130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22064e+04   -4.77617e+06    9.37037e+05   -3.83913e+06   -3.77035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.01461e+02    5.17429e+01    5.00159e-06

           Step           Time
       15930000    31860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52819e+03    2.63521e+04    1.75833e+04    1.53064e+03   -4.42613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08860e+03    1.49968e+05    7.99045e+05   -4.43983e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21590e+04   -4.77447e+06    9.35018e+05   -3.83946e+06   -3.77033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.01342e+02    4.07550e+01    5.15629e-06

           Step           Time
       15935000    31870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50280e+03    2.59257e+04    1.74965e+04    1.58115e+03   -4.31683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13796e+03    1.50114e+05    7.94819e+05   -4.44305e+04   -5.76772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19812e+04   -4.77691e+06    9.36541e+05   -3.84037e+06   -3.77028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.01633e+02   -1.71079e+01    4.96864e-06

           Step           Time
       15940000    31880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40467e+03    2.61667e+04    1.75601e+04    1.51121e+03   -4.23366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06011e+03    1.50243e+05    7.93616e+05   -4.44250e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19499e+04   -4.77664e+06    9.36993e+05   -3.83964e+06   -3.77029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.01583e+02   -5.26115e+01    4.98786e-06

           Step           Time
       15945000    31890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16686e+03    2.60933e+04    1.78199e+04    1.74890e+03   -4.40910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07077e+03    1.49864e+05    8.00169e+05   -4.44780e+04   -5.77646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20392e+04   -4.78038e+06    9.38754e+05   -3.84162e+06   -3.77018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13693e+02   -2.02065e+02    8.76307e+01    5.07491e-06

           Step           Time
       15950000    31900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49420e+03    2.59124e+04    1.76947e+04    1.57229e+03   -4.37122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22246e+03    1.50201e+05    7.97231e+05   -4.44195e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20885e+04   -4.77810e+06    9.37698e+05   -3.84040e+06   -3.77023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.01534e+02    3.56839e+01    5.00754e-06

           Step           Time
       15955000    31910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52157e+03    2.60190e+04    1.77520e+04    1.61446e+03   -4.34864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19804e+03    1.50067e+05    7.95442e+05   -4.44623e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22930e+04   -4.77586e+06    9.37150e+05   -3.83871e+06   -3.77020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01922e+02    2.74066e+01    5.03871e-06

           Step           Time
       15960000    31920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55398e+03    2.60956e+04    1.77045e+04    1.64060e+03   -4.38852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07055e+03    1.49860e+05    7.98112e+05   -4.43844e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20946e+04   -4.77618e+06    9.35455e+05   -3.84072e+06   -3.77014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.01216e+02    2.45060e+01    4.97284e-06

           Step           Time
       15965000    31930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55229e+03    2.61615e+04    1.76180e+04    1.66386e+03   -4.45110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10485e+03    1.50033e+05    7.96598e+05   -4.44083e+04   -5.76897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23294e+04   -4.77577e+06    9.35754e+05   -3.84002e+06   -3.77011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.01432e+02   -7.70384e+00    5.21710e-06

           Step           Time
       15970000    31940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31812e+03    2.62899e+04    1.75411e+04    1.62087e+03   -4.38867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09727e+03    1.50128e+05    7.98067e+05   -4.44209e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21636e+04   -4.77637e+06    9.35268e+05   -3.84110e+06   -3.77007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.01546e+02    3.53288e+01    5.10912e-06

           Step           Time
       15975000    31950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42326e+03    2.60920e+04    1.74920e+04    1.63986e+03   -4.38060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15426e+03    1.50075e+05    7.98100e+05   -4.44123e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22049e+04   -4.77565e+06    9.35558e+05   -3.84009e+06   -3.77014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.01469e+02    1.76861e+01    5.10956e-06

           Step           Time
       15980000    31960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42960e+03    2.68822e+04    1.76649e+04    1.60058e+03   -4.27097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03037e+03    1.49486e+05    7.94301e+05   -4.43701e+04   -5.76245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21927e+04   -4.77150e+06    9.37968e+05   -3.83353e+06   -3.77009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.01087e+02   -3.05900e+01    5.11113e-06

           Step           Time
       15985000    31970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61074e+03    2.62926e+04    1.79213e+04    1.58036e+03   -4.41375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15614e+03    1.49374e+05    7.94730e+05   -4.44447e+04   -5.76450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20370e+04   -4.77365e+06    9.40855e+05   -3.83280e+06   -3.77008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14395e+02   -2.01762e+02    1.40848e+01    5.05587e-06

           Step           Time
       15990000    31980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33605e+03    2.57019e+04    1.76615e+04    1.57614e+03   -4.39329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27677e+03    1.50386e+05    7.98075e+05   -4.44136e+04   -5.77341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19398e+04   -4.77926e+06    9.36430e+05   -3.84283e+06   -3.77005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.01480e+02    2.34779e+01    5.09302e-06

Writing checkpoint, step 15992400 at Mon Mar 25 00:06:56 2024


           Step           Time
       15995000    31990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91389e+03    2.62362e+04    1.75949e+04    1.57243e+03   -4.42401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09936e+03    1.49650e+05    8.00670e+05   -4.44479e+04   -5.77556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22964e+04   -4.77840e+06    9.36796e+05   -3.84160e+06   -3.76994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.01791e+02    5.81719e+01    5.09345e-06

           Step           Time
       16000000    32000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46097e+03    2.62155e+04    1.78040e+04    1.58906e+03   -4.43147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12289e+03    1.50461e+05    7.94097e+05   -4.44534e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21501e+04   -4.77516e+06    9.39450e+05   -3.83571e+06   -3.76999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13925e+02   -2.01841e+02    5.27798e+00    5.00936e-06

           Step           Time
       16005000    32010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50608e+03    2.61892e+04    1.76982e+04    1.56934e+03   -4.50489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06875e+03    1.50262e+05    7.98794e+05   -4.44567e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22119e+04   -4.77374e+06    9.39124e+05   -3.83462e+06   -3.76997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.01871e+02    5.87871e+01    5.04398e-06

           Step           Time
       16010000    32020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59594e+03    2.61958e+04    1.77072e+04    1.54832e+03   -4.51522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03556e+03    1.49644e+05    7.92078e+05   -4.43649e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21918e+04   -4.78023e+06    9.38352e+05   -3.84188e+06   -3.77001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.01040e+02   -7.87070e+01    5.19319e-06

           Step           Time
       16015000    32030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62705e+03    2.56928e+04    1.75858e+04    1.52306e+03   -4.30749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22765e+03    1.50186e+05    7.94750e+05   -4.44087e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21014e+04   -4.77923e+06    9.37219e+05   -3.84201e+06   -3.76992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.01436e+02   -4.31927e+01    4.90188e-06

           Step           Time
       16020000    32040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32464e+03    2.64672e+04    1.77111e+04    1.60846e+03   -4.27078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09700e+03    1.50082e+05    7.96198e+05   -4.44243e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25130e+04   -4.77419e+06    9.36004e+05   -3.83819e+06   -3.76987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.01578e+02    1.65402e+00    5.00075e-06

           Step           Time
       16025000    32050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38329e+03    2.57354e+04    1.75632e+04    1.59629e+03   -4.38739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18424e+03    1.50278e+05    7.99863e+05   -4.44218e+04   -5.77160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23066e+04   -4.77550e+06    9.34932e+05   -3.84057e+06   -3.76989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.01555e+02    7.52237e+01    4.93421e-06

           Step           Time
       16030000    32060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26161e+03    2.62787e+04    1.76714e+04    1.63509e+03   -4.39666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24258e+03    1.50497e+05    8.01264e+05   -4.44225e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19419e+04   -4.77584e+06    9.37446e+05   -3.83840e+06   -3.76985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.01561e+02    1.05878e+02    5.06362e-06

           Step           Time
       16035000    32070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36311e+03    2.57740e+04    1.75670e+04    1.65605e+03   -4.24607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18877e+03    1.50435e+05    7.98114e+05   -4.43554e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21548e+04   -4.77527e+06    9.35544e+05   -3.83972e+06   -3.76979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.00953e+02    2.81743e+01    5.05454e-06

           Step           Time
       16040000    32080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53449e+03    2.66481e+04    1.74625e+04    1.60096e+03   -4.33484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15581e+03    1.49488e+05    7.94735e+05   -4.44198e+04   -5.76290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21698e+04   -4.77186e+06    9.38945e+05   -3.83291e+06   -3.76974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.01537e+02    1.61526e+01    5.02850e-06

           Step           Time
       16045000    32090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12568e+03    2.53249e+04    1.75359e+04    1.63246e+03   -4.27892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21404e+03    1.50084e+05    7.98626e+05   -4.44663e+04   -5.77603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20359e+04   -4.78220e+06    9.33180e+05   -3.84902e+06   -3.76978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.01958e+02    6.00324e+01    4.99963e-06

           Step           Time
       16050000    32100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61928e+03    2.58737e+04    1.75799e+04    1.62340e+03   -4.42599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11885e+03    1.50339e+05    7.93716e+05   -4.44477e+04   -5.76768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21043e+04   -4.77758e+06    9.34790e+05   -3.84279e+06   -3.76975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.01790e+02   -1.90706e+01    4.98622e-06

           Step           Time
       16055000    32110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14153e+03    2.58845e+04    1.76550e+04    1.55414e+03   -4.29818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25003e+03    1.50107e+05    7.92332e+05   -4.44739e+04   -5.76559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21850e+04   -4.77725e+06    9.36499e+05   -3.84075e+06   -3.76969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.02028e+02   -2.37918e+01    5.01100e-06

           Step           Time
       16060000    32120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70811e+03    2.62460e+04    1.77301e+04    1.59583e+03   -4.41393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06929e+03    1.49622e+05    7.95314e+05   -4.43452e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18465e+04   -4.77569e+06    9.35187e+05   -3.84050e+06   -3.76966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.00861e+02   -4.75341e+01    4.81016e-06

           Step           Time
       16065000    32130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20300e+03    2.64518e+04    1.76698e+04    1.54197e+03   -4.37921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00535e+03    1.50293e+05    7.91894e+05   -4.44023e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21305e+04   -4.77954e+06    9.37071e+05   -3.84247e+06   -3.76967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.01378e+02   -1.13805e+02    4.90926e-06

           Step           Time
       16070000    32140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66456e+03    2.61441e+04    1.78450e+04    1.64299e+03   -4.48884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16197e+03    1.50121e+05    7.92044e+05   -4.43427e+04   -5.76197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23263e+04   -4.77285e+06    9.36092e+05   -3.83676e+06   -3.76955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.00839e+02   -9.33113e+01    4.86434e-06

           Step           Time
       16075000    32150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59519e+03    2.64327e+04    1.77167e+04    1.58442e+03   -4.39032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07482e+03    1.50297e+05    7.94652e+05   -4.44140e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23878e+04   -4.77528e+06    9.38446e+05   -3.83683e+06   -3.76959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.01484e+02   -4.55491e+01    5.04916e-06

           Step           Time
       16080000    32160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51150e+03    2.61619e+04    1.76505e+04    1.66586e+03   -4.37418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21804e+03    1.50058e+05    7.97847e+05   -4.44111e+04   -5.77207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22047e+04   -4.77754e+06    9.36773e+05   -3.84077e+06   -3.76952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.01458e+02    1.84992e+01    4.94398e-06

           Step           Time
       16085000    32170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58750e+03    2.63006e+04    1.77514e+04    1.64128e+03   -4.38791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05738e+03    1.50050e+05    7.96593e+05   -4.44257e+04   -5.76567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23063e+04   -4.77219e+06    9.35999e+05   -3.83619e+06   -3.76946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.01590e+02    2.53669e+01    4.86274e-06

           Step           Time
       16090000    32180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55385e+03    2.61013e+04    1.77580e+04    1.58185e+03   -4.31680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02002e+03    1.50771e+05    7.99149e+05   -4.43862e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21483e+04   -4.77367e+06    9.34891e+05   -3.83878e+06   -3.76937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.01232e+02    3.48007e+01    5.01716e-06

           Step           Time
       16095000    32190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59512e+03    2.56113e+04    1.76224e+04    1.56684e+03   -4.37355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13016e+03    1.50014e+05    7.97710e+05   -4.43976e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21647e+04   -4.77614e+06    9.32088e+05   -3.84405e+06   -3.76939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11465e+02   -2.01336e+02    3.84945e+01    4.97813e-06

           Step           Time
       16100000    32200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42775e+03    2.60939e+04    1.80697e+04    1.62911e+03   -4.44775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20480e+03    1.49676e+05    7.99832e+05   -4.43994e+04   -5.77310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77682e+06    9.35072e+05   -3.84174e+06   -3.76944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.01352e+02    6.13240e+01    5.15545e-06

           Step           Time
       16105000    32210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37353e+03    2.61433e+04    1.78104e+04    1.62914e+03   -4.52281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20924e+03    1.50544e+05    7.94176e+05   -4.43849e+04   -5.76559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23723e+04   -4.77424e+06    9.37484e+05   -3.83675e+06   -3.76944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01221e+02   -2.65106e+01    5.15259e-06

           Step           Time
       16110000    32220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59167e+03    2.63062e+04    1.76389e+04    1.63327e+03   -4.39288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27384e+03    1.50416e+05    7.99326e+05   -4.44208e+04   -5.77491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23617e+04   -4.77818e+06    9.41551e+05   -3.83663e+06   -3.76937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14627e+02   -2.01546e+02    7.80260e+01    5.14491e-06

           Step           Time
       16115000    32230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55997e+03    2.65535e+04    1.76530e+04    1.65474e+03   -4.35551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20109e+03    1.50086e+05    7.92494e+05   -4.43537e+04   -5.76251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24143e+04   -4.77260e+06    9.38708e+05   -3.83389e+06   -3.76927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.00938e+02   -3.61467e+01    5.10068e-06

           Step           Time
       16120000    32240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54500e+03    2.61965e+04    1.78482e+04    1.63980e+03   -4.39265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07806e+03    1.49917e+05    8.00322e+05   -4.43964e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24323e+04   -4.77691e+06    9.39025e+05   -3.83788e+06   -3.76927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.01324e+02    5.54383e+01    5.08585e-06

           Step           Time
       16125000    32250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50642e+03    2.60808e+04    1.77947e+04    1.57285e+03   -4.33704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08206e+03    1.49506e+05    7.96028e+05   -4.43523e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19877e+04   -4.77800e+06    9.34620e+05   -3.84338e+06   -3.76933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.00925e+02   -6.47285e+01    5.07734e-06

           Step           Time
       16130000    32260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28182e+03    2.63806e+04    1.76296e+04    1.67196e+03   -4.34088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03781e+03    1.49747e+05    7.96274e+05   -4.43607e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21008e+04   -4.77702e+06    9.37050e+05   -3.83997e+06   -3.76926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.01001e+02   -3.40739e+01    5.08597e-06

           Step           Time
       16135000    32270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51728e+03    2.66295e+04    1.77886e+04    1.63171e+03   -4.32933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04872e+03    1.49148e+05    7.95646e+05   -4.43660e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24109e+04   -4.77448e+06    9.39700e+05   -3.83478e+06   -3.76924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.01049e+02   -9.40314e+00    5.04437e-06

           Step           Time
       16140000    32280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57892e+03    2.57261e+04    1.76988e+04    1.56585e+03   -4.46596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14636e+03    1.50226e+05    7.98191e+05   -4.44422e+04   -5.77341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20351e+04   -4.77915e+06    9.36210e+05   -3.84294e+06   -3.76922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.01739e+02    1.43126e+01    5.18035e-06

           Step           Time
       16145000    32290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60200e+03    2.60090e+04    1.77020e+04    1.61100e+03   -4.39471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11807e+03    1.50073e+05    7.96390e+05   -4.44137e+04   -5.76923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21699e+04   -4.77636e+06    9.37413e+05   -3.83895e+06   -3.76923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.01481e+02   -1.17339e+00    5.02743e-06

           Step           Time
       16150000    32300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52701e+03    2.67230e+04    1.76023e+04    1.60819e+03   -4.33705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14544e+03    1.49445e+05    7.94768e+05   -4.44326e+04   -5.76488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20605e+04   -4.77377e+06    9.33830e+05   -3.83994e+06   -3.76914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.01653e+02   -7.31593e+00    5.19179e-06

           Step           Time
       16155000    32310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53715e+03    2.59934e+04    1.77189e+04    1.54006e+03   -4.45965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04457e+03    1.50127e+05    7.96782e+05   -4.43924e+04   -5.77031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25513e+04   -4.77687e+06    9.36306e+05   -3.84056e+06   -3.76911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.01289e+02   -8.38229e+00    5.00462e-06

           Step           Time
       16160000    32320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45475e+03    2.58326e+04    1.76440e+04    1.62255e+03   -4.35863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02862e+03    1.50210e+05    7.97674e+05   -4.43320e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23398e+04   -4.77647e+06    9.35607e+05   -3.84086e+06   -3.76912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.00742e+02   -1.84155e+01    5.05226e-06

           Step           Time
       16165000    32330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64709e+03    2.57151e+04    1.76982e+04    1.62896e+03   -4.28448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97695e+03    1.49994e+05    7.97474e+05   -4.43963e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23839e+04   -4.77834e+06    9.35408e+05   -3.84294e+06   -3.76901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.01324e+02   -3.76445e+01    5.18433e-06

           Step           Time
       16170000    32340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39541e+03    2.59463e+04    1.78066e+04    1.57067e+03   -4.52161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14206e+03    1.49547e+05    7.96944e+05   -4.43915e+04   -5.77301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19499e+04   -4.78062e+06    9.36061e+05   -3.84456e+06   -3.76903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.01280e+02   -1.55899e-01    5.10661e-06

           Step           Time
       16175000    32350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48213e+03    2.55525e+04    1.75769e+04    1.69075e+03   -4.34838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11355e+03    1.49978e+05    7.99459e+05   -4.44274e+04   -5.77492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20130e+04   -4.77983e+06    9.38766e+05   -3.84106e+06   -3.76898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01605e+02    3.74091e+01    5.07312e-06

           Step           Time
       16180000    32360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43369e+03    2.56885e+04    1.75567e+04    1.53838e+03   -4.32560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13593e+03    1.50321e+05    7.97938e+05   -4.43814e+04   -5.77546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21766e+04   -4.78138e+06    9.37544e+05   -3.84384e+06   -3.76893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.01188e+02   -2.39186e+01    5.00541e-06

Writing checkpoint, step 16184500 at Mon Mar 25 00:21:56 2024


           Step           Time
       16185000    32370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19532e+03    2.60492e+04    1.75362e+04    1.49830e+03   -4.28185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06142e+03    1.50113e+05    7.97581e+05   -4.43610e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22327e+04   -4.77663e+06    9.36116e+05   -3.84052e+06   -3.76894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.01004e+02    2.68382e+01    5.12975e-06

           Step           Time
       16190000    32380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37753e+03    2.66769e+04    1.76375e+04    1.60535e+03   -4.33312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10342e+03    1.49851e+05    7.94131e+05   -4.43367e+04   -5.76754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21343e+04   -4.77669e+06    9.38423e+05   -3.83827e+06   -3.76884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.00784e+02   -3.88775e+01    5.04175e-06

           Step           Time
       16195000    32390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33042e+03    2.62297e+04    1.77689e+04    1.55788e+03   -4.31935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24113e+03    1.50368e+05    7.98173e+05   -4.44488e+04   -5.77536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21129e+04   -4.78035e+06    9.36134e+05   -3.84421e+06   -3.76882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.01800e+02    4.23193e+00    5.06865e-06

           Step           Time
       16200000    32400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46481e+03    2.58242e+04    1.75720e+04    1.57063e+03   -4.42555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21963e+03    1.49744e+05    7.99120e+05   -4.44217e+04   -5.77301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20604e+04   -4.77828e+06    9.33774e+05   -3.84450e+06   -3.76882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.01554e+02    4.92075e+01    5.08013e-06

           Step           Time
       16205000    32410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56358e+03    2.64346e+04    1.78402e+04    1.64233e+03   -4.33625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95629e+03    1.49950e+05    7.99149e+05   -4.44240e+04   -5.77734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22390e+04   -4.78132e+06    9.35131e+05   -3.84619e+06   -3.76878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.01575e+02   -5.42143e+00    5.17955e-06

           Step           Time
       16210000    32420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33772e+03    2.59238e+04    1.77135e+04    1.70861e+03   -4.39822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05768e+03    1.50503e+05    7.90017e+05   -4.44224e+04   -5.76453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19782e+04   -4.77811e+06    9.35526e+05   -3.84258e+06   -3.76881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.01560e+02   -9.99172e+01    5.03311e-06

           Step           Time
       16215000    32430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70217e+03    2.61364e+04    1.77136e+04    1.55723e+03   -4.45968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33946e+03    1.50381e+05    7.94441e+05   -4.43607e+04   -5.76321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22625e+04   -4.77149e+06    9.34944e+05   -3.83655e+06   -3.76874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.01001e+02   -1.81377e+01    5.04448e-06

           Step           Time
       16220000    32440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67608e+03    2.58583e+04    1.75768e+04    1.64371e+03   -4.34026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98253e+03    1.50167e+05    7.95277e+05   -4.44242e+04   -5.76689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16473e+04   -4.77583e+06    9.35583e+05   -3.84024e+06   -3.76880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01576e+02   -3.86541e+01    5.06368e-06

           Step           Time
       16225000    32450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51734e+03    2.59096e+04    1.76410e+04    1.68670e+03   -4.39731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03908e+03    1.50950e+05    7.96929e+05   -4.43507e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22623e+04   -4.77320e+06    9.37788e+05   -3.83541e+06   -3.76875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.00911e+02    1.07803e+01    5.13124e-06

           Step           Time
       16230000    32460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68914e+03    2.60790e+04    1.75967e+04    1.60131e+03   -4.52757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01022e+03    1.50102e+05    7.95981e+05   -4.44554e+04   -5.76702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18941e+04   -4.77505e+06    9.36837e+05   -3.83821e+06   -3.76872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.01860e+02   -3.24825e+00    5.08657e-06

           Step           Time
       16235000    32470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54720e+03    2.63959e+04    1.75048e+04    1.58385e+03   -4.46582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03356e+03    1.50233e+05    7.96647e+05   -4.44397e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18795e+04   -4.77786e+06    9.36531e+05   -3.84133e+06   -3.76863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.01717e+02    8.47301e+00    5.05597e-06

           Step           Time
       16240000    32480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19534e+03    2.61100e+04    1.77204e+04    1.56958e+03   -4.36846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08668e+03    1.50287e+05    7.99043e+05   -4.44210e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19780e+04   -4.77682e+06    9.36773e+05   -3.84005e+06   -3.76868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.01548e+02    4.99819e+01    5.03723e-06

           Step           Time
       16245000    32490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73446e+03    2.61031e+04    1.74517e+04    1.61605e+03   -4.30647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08002e+03    1.50463e+05    7.97694e+05   -4.44596e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21998e+04   -4.77944e+06    9.38061e+05   -3.84138e+06   -3.76866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.01897e+02    8.35828e+00    5.10649e-06

           Step           Time
       16250000    32500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41004e+03    2.61894e+04    1.75668e+04    1.59776e+03   -4.36185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12193e+03    1.51225e+05    7.96409e+05   -4.43788e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22558e+04   -4.77356e+06    9.39431e+05   -3.83413e+06   -3.76869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.01166e+02   -4.88098e+00    5.04203e-06

           Step           Time
       16255000    32510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55726e+03    2.59444e+04    1.76107e+04    1.55063e+03   -4.23282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03135e+03    1.50617e+05    8.01574e+05   -4.43265e+04   -5.77415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23764e+04   -4.77545e+06    9.37226e+05   -3.83822e+06   -3.76863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.00692e+02    4.95833e+01    5.05948e-06

           Step           Time
       16260000    32520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61945e+03    2.58771e+04    1.78529e+04    1.71904e+03   -4.27978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22740e+03    1.50155e+05    7.98811e+05   -4.44126e+04   -5.77031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21583e+04   -4.77458e+06    9.36648e+05   -3.83793e+06   -3.76862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01471e+02    5.18725e+01    5.13879e-06

           Step           Time
       16265000    32530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50922e+03    2.61630e+04    1.76026e+04    1.72194e+03   -4.24192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12747e+03    1.49747e+05    7.95486e+05   -4.43672e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18126e+04   -4.77737e+06    9.39280e+05   -3.83809e+06   -3.76860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.01060e+02   -2.70416e+01    5.09176e-06

           Step           Time
       16270000    32540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68293e+03    2.62547e+04    1.78512e+04    1.60926e+03   -4.47108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09349e+03    1.49771e+05    7.97726e+05   -4.43863e+04   -5.76866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22878e+04   -4.77424e+06    9.34759e+05   -3.83948e+06   -3.76850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.01233e+02    1.18884e+01    5.14321e-06

           Step           Time
       16275000    32550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50908e+03    2.60807e+04    1.76006e+04    1.63243e+03   -4.44044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95968e+03    1.50529e+05    7.95753e+05   -4.43727e+04   -5.76642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23071e+04   -4.77386e+06    9.33907e+05   -3.83995e+06   -3.76852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.01110e+02   -3.44928e+01    5.03437e-06

           Step           Time
       16280000    32560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45688e+03    2.67031e+04    1.78465e+04    1.59738e+03   -4.59952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91218e+03    1.49887e+05    7.94279e+05   -4.43443e+04   -5.76252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21983e+04   -4.77159e+06    9.35941e+05   -3.83565e+06   -3.76850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.00853e+02   -1.64595e+01    5.13311e-06

           Step           Time
       16285000    32570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43396e+03    2.62838e+04    1.77268e+04    1.62741e+03   -4.39525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27060e+03    1.50235e+05    7.94089e+05   -4.44170e+04   -5.76470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22223e+04   -4.77362e+06    9.38083e+05   -3.83554e+06   -3.76847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13468e+02   -2.01511e+02    5.98570e+00    5.11608e-06

           Step           Time
       16290000    32580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50198e+03    2.61489e+04    1.77859e+04    1.70730e+03   -4.42859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07093e+03    1.51269e+05    7.96358e+05   -4.43740e+04   -5.76877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21532e+04   -4.77458e+06    9.35647e+05   -3.83894e+06   -3.76844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.01122e+02   -2.04785e+01    5.16757e-06

           Step           Time
       16295000    32590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41267e+03    2.59397e+04    1.78667e+04    1.53268e+03   -4.41452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17344e+03    1.50766e+05    7.96522e+05   -4.43940e+04   -5.77111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23899e+04   -4.77731e+06    9.37634e+05   -3.83968e+06   -3.76839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.01303e+02   -1.00172e+00    5.18098e-06

           Step           Time
       16300000    32600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87082e+03    2.58288e+04    1.75354e+04    1.55764e+03   -4.34193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03463e+03    1.50584e+05    7.96825e+05   -4.44696e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22396e+04   -4.77676e+06    9.37241e+05   -3.83951e+06   -3.76831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.01988e+02    1.17881e+01    5.21442e-06

           Step           Time
       16305000    32610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60138e+03    2.60068e+04    1.76808e+04    1.74331e+03   -4.36343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14420e+03    1.50986e+05    7.96446e+05   -4.44257e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21373e+04   -4.77469e+06    9.35598e+05   -3.83909e+06   -3.76827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.01590e+02    8.79523e+00    5.05757e-06

           Step           Time
       16310000    32620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51093e+03    2.59389e+04    1.76226e+04    1.59478e+03   -4.35071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04501e+03    1.50550e+05    7.96124e+05   -4.44202e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20729e+04   -4.77826e+06    9.36335e+05   -3.84193e+06   -3.76837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.01540e+02   -1.91555e+01    5.17912e-06

           Step           Time
       16315000    32630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47443e+03    2.61721e+04    1.77703e+04    1.63020e+03   -4.48644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14817e+03    1.50316e+05    7.93388e+05   -4.43943e+04   -5.76299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20890e+04   -4.77288e+06    9.34517e+05   -3.83836e+06   -3.76829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.01306e+02   -2.94810e+01    5.20399e-06

           Step           Time
       16320000    32640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60490e+03    2.61498e+04    1.77416e+04    1.51777e+03   -4.38702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08362e+03    1.50229e+05    7.98721e+05   -4.44445e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19088e+04   -4.77706e+06    9.36680e+05   -3.84038e+06   -3.76831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01761e+02    5.91216e+01    5.01431e-06

           Step           Time
       16325000    32650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45129e+03    2.55141e+04    1.77702e+04    1.56187e+03   -4.46667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03865e+03    1.50922e+05    8.01410e+05   -4.43785e+04   -5.77691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19504e+04   -4.77913e+06    9.35957e+05   -3.84318e+06   -3.76836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.01162e+02    3.03038e+01    5.09064e-06

           Step           Time
       16330000    32660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40224e+03    2.61275e+04    1.76828e+04    1.61213e+03   -4.32152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28012e+03    1.50859e+05    7.95206e+05   -4.43782e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21474e+04   -4.77705e+06    9.36510e+05   -3.84054e+06   -3.76831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.01160e+02   -2.09554e+01    4.95680e-06

           Step           Time
       16335000    32670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31363e+03    2.59873e+04    1.78046e+04    1.61656e+03   -4.32464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10886e+03    1.50753e+05    7.96507e+05   -4.44044e+04   -5.76896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18628e+04   -4.77573e+06    9.37047e+05   -3.83869e+06   -3.76829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.01398e+02    1.25464e+01    5.06075e-06

           Step           Time
       16340000    32680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40890e+03    2.59355e+04    1.77406e+04    1.65426e+03   -4.45042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96399e+03    1.50684e+05    8.00362e+05   -4.44389e+04   -5.77943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22658e+04   -4.78230e+06    9.36581e+05   -3.84572e+06   -3.76823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.01710e+02    4.73245e+00    5.03343e-06

           Step           Time
       16345000    32690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38357e+03    2.60695e+04    1.77612e+04    1.60339e+03   -4.37322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36244e+03    1.50729e+05    7.94251e+05   -4.43963e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21940e+04   -4.77777e+06    9.37604e+05   -3.84016e+06   -3.76820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01324e+02   -5.92003e+00    5.29163e-06

           Step           Time
       16350000    32700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52018e+03    2.60819e+04    1.77161e+04    1.55506e+03   -4.32592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10820e+03    1.51048e+05    7.98245e+05   -4.44626e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23004e+04   -4.77521e+06    9.38808e+05   -3.83640e+06   -3.76822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13711e+02   -2.01925e+02    8.05847e+01    5.04100e-06

           Step           Time
       16355000    32710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26850e+03    2.60974e+04    1.75219e+04    1.55566e+03   -4.32402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20715e+03    1.50500e+05    7.99148e+05   -4.44566e+04   -5.77419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19924e+04   -4.77868e+06    9.38016e+05   -3.84066e+06   -3.76815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.01870e+02    7.91245e+01    5.15232e-06

           Step           Time
       16360000    32720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79078e+03    2.61168e+04    1.79702e+04    1.64083e+03   -4.45959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06850e+03    1.49754e+05    7.98155e+05   -4.44359e+04   -5.77237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21718e+04   -4.77760e+06    9.37970e+05   -3.83963e+06   -3.76812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.01683e+02    5.40529e+00    5.17073e-06

           Step           Time
       16365000    32730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33351e+03    2.56213e+04    1.76764e+04    1.67612e+03   -4.28284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28202e+03    1.49767e+05    7.98459e+05   -4.44128e+04   -5.77343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23660e+04   -4.77894e+06    9.34986e+05   -3.84396e+06   -3.76817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.01474e+02    3.32014e+01    5.12612e-06

           Step           Time
       16370000    32740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37685e+03    2.61020e+04    1.77307e+04    1.59604e+03   -4.28946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20106e+03    1.50427e+05    7.94488e+05   -4.43846e+04   -5.76733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24379e+04   -4.77565e+06    9.35423e+05   -3.84022e+06   -3.76818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01218e+02   -1.35131e+01    5.01439e-06

           Step           Time
       16375000    32750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36813e+03    2.55710e+04    1.77957e+04    1.61971e+03   -4.36281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12716e+03    1.50423e+05    7.91658e+05   -4.43899e+04   -5.76431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21342e+04   -4.77637e+06    9.34642e+05   -3.84173e+06   -3.76815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.01266e+02   -7.14057e+01    5.19937e-06

           Step           Time
       16380000    32760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50113e+03    2.62881e+04    1.76779e+04    1.64055e+03   -4.37149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05516e+03    1.50431e+05    7.97528e+05   -4.44521e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20552e+04   -4.77666e+06    9.36383e+05   -3.84028e+06   -3.76806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01829e+02    3.65167e+01    5.18399e-06

           Step           Time
       16385000    32770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37247e+03    2.62867e+04    1.78195e+04    1.67278e+03   -4.43554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30544e+03    1.49887e+05    7.99828e+05   -4.43950e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18062e+04   -4.77664e+06    9.40071e+05   -3.83657e+06   -3.76807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14133e+02   -2.01312e+02    9.56975e+01    5.08995e-06

Writing checkpoint, step 16387300 at Mon Mar 25 00:36:56 2024


           Step           Time
       16390000    32780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34668e+03    2.65236e+04    1.76902e+04    1.72323e+03   -4.37105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05895e+03    1.50659e+05    7.94857e+05   -4.44463e+04   -5.76686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22563e+04   -4.77457e+06    9.35914e+05   -3.83865e+06   -3.76809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.01777e+02   -3.78784e+01    5.06656e-06

           Step           Time
       16395000    32790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34698e+03    2.58168e+04    1.77613e+04    1.63152e+03   -4.36953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23042e+03    1.50289e+05    7.99980e+05   -4.43828e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23639e+04   -4.77639e+06    9.38504e+05   -3.83789e+06   -3.76805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.01201e+02    5.20242e+01    5.17743e-06

           Step           Time
       16400000    32800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47965e+03    2.59545e+04    1.77834e+04    1.54221e+03   -4.48407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30968e+03    1.50442e+05    7.94079e+05   -4.43860e+04   -5.76485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21169e+04   -4.77401e+06    9.35607e+05   -3.83840e+06   -3.76803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.01230e+02    2.49289e+01    5.27152e-06

           Step           Time
       16405000    32810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51822e+03    2.61263e+04    1.77077e+04    1.51390e+03   -4.40587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22405e+03    1.50431e+05    7.96129e+05   -4.43587e+04   -5.76624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22165e+04   -4.77313e+06    9.41586e+05   -3.83155e+06   -3.76796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14639e+02   -2.00983e+02    8.83803e+00    5.20461e-06

           Step           Time
       16410000    32820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24385e+03    2.61520e+04    1.78381e+04    1.63836e+03   -4.42186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17917e+03    1.50496e+05    7.94783e+05   -4.43436e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24028e+04   -4.77419e+06    9.37098e+05   -3.83709e+06   -3.76789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.00847e+02   -1.87621e+01    5.27413e-06

           Step           Time
       16415000    32830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38807e+03    2.59047e+04    1.76860e+04    1.71230e+03   -4.45714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13491e+03    1.50650e+05    7.98804e+05   -4.43868e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22141e+04   -4.77714e+06    9.38899e+05   -3.83824e+06   -3.76789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.01237e+02    2.16535e+01    5.16338e-06

           Step           Time
       16420000    32840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53576e+03    2.63294e+04    1.76812e+04    1.59566e+03   -4.30304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09325e+03    1.50267e+05    7.94371e+05   -4.44344e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21262e+04   -4.77544e+06    9.33838e+05   -3.84160e+06   -3.76785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12050e+02   -2.01669e+02   -1.82080e+01    5.26432e-06

           Step           Time
       16425000    32850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62489e+03    2.61823e+04    1.77330e+04    1.60499e+03   -4.36223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10102e+03    1.50027e+05    7.94764e+05   -4.44096e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23009e+04   -4.77866e+06    9.35960e+05   -3.84270e+06   -3.76781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.01444e+02   -3.22764e+01    5.18086e-06

           Step           Time
       16430000    32860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68596e+03    2.60941e+04    1.77278e+04    1.56156e+03   -4.27847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19278e+03    1.49861e+05    7.95262e+05   -4.43904e+04   -5.76483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23525e+04   -4.77276e+06    9.39695e+05   -3.83307e+06   -3.76786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.01270e+02    2.32646e+00    5.15999e-06

           Step           Time
       16435000    32870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46251e+03    2.57036e+04    1.77041e+04    1.49860e+03   -4.25619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07621e+03    1.50361e+05    7.97689e+05   -4.44718e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19388e+04   -4.77950e+06    9.33951e+05   -3.84555e+06   -3.76784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.02008e+02    2.57732e+01    5.16926e-06

           Step           Time
       16440000    32880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50736e+03    2.57743e+04    1.76172e+04    1.62535e+03   -4.44029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21955e+03    1.50352e+05    7.95038e+05   -4.44959e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21318e+04   -4.77837e+06    9.38496e+05   -3.83987e+06   -3.76785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.02227e+02    3.23281e+01    5.11996e-06

           Step           Time
       16445000    32890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35485e+03    2.57504e+04    1.76538e+04    1.65549e+03   -4.46152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06009e+03    1.50704e+05    7.95886e+05   -4.44213e+04   -5.77404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22733e+04   -4.78159e+06    9.36279e+05   -3.84531e+06   -3.76780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01550e+02   -3.36894e+01    5.25314e-06

           Step           Time
       16450000    32900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90980e+03    2.56765e+04    1.76767e+04    1.63667e+03   -4.40798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13746e+03    1.50530e+05    7.97284e+05   -4.43931e+04   -5.77294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21480e+04   -4.77874e+06    9.36055e+05   -3.84269e+06   -3.76776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.01294e+02   -2.91359e+01    5.19409e-06

           Step           Time
       16455000    32910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10476e+03    2.62311e+04    1.78415e+04    1.54824e+03   -4.39051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18140e+03    1.50367e+05    7.94752e+05   -4.43783e+04   -5.76454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24192e+04   -4.77286e+06    9.36724e+05   -3.83614e+06   -3.76774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01161e+02   -8.40173e+00    5.20993e-06

           Step           Time
       16460000    32920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55606e+03    2.63174e+04    1.77868e+04    1.56471e+03   -4.29031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15344e+03    1.50682e+05    7.97680e+05   -4.43659e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23386e+04   -4.77566e+06    9.37090e+05   -3.83857e+06   -3.76773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.01049e+02    2.30473e+00    5.14943e-06

           Step           Time
       16465000    32930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49127e+03    2.59325e+04    1.76336e+04    1.51863e+03   -4.35224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01079e+03    1.50521e+05    7.96737e+05   -4.44211e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21262e+04   -4.78063e+06    9.35211e+05   -3.84541e+06   -3.76772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.01548e+02   -3.85938e+01    5.09258e-06

           Step           Time
       16470000    32940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44070e+03    2.63465e+04    1.77835e+04    1.68271e+03   -4.44927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01047e+03    1.50504e+05    7.95391e+05   -4.43969e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22537e+04   -4.77556e+06    9.36680e+05   -3.83888e+06   -3.76768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01329e+02    2.23253e+00    5.03268e-06

           Step           Time
       16475000    32950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52885e+03    2.58213e+04    1.76764e+04    1.55667e+03   -4.25648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25632e+03    1.50793e+05    7.99069e+05   -4.44169e+04   -5.77578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22677e+04   -4.77948e+06    9.36485e+05   -3.84300e+06   -3.76757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.01511e+02    2.19981e+01    5.15683e-06

           Step           Time
       16480000    32960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42772e+03    2.55608e+04    1.77595e+04    1.66675e+03   -4.46852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07501e+03    1.50858e+05    7.97622e+05   -4.43776e+04   -5.76838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21015e+04   -4.77416e+06    9.36464e+05   -3.83769e+06   -3.76761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.01155e+02    1.99941e+01    5.23529e-06

           Step           Time
       16485000    32970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42478e+03    2.60697e+04    1.76089e+04    1.51594e+03   -4.27486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89812e+03    1.50625e+05    7.96539e+05   -4.44045e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19900e+04   -4.78019e+06    9.36703e+05   -3.84349e+06   -3.76758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.01398e+02   -3.10068e+01    5.10660e-06

           Step           Time
       16490000    32980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19698e+03    2.62059e+04    1.76887e+04    1.60591e+03   -4.27721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08285e+03    1.50559e+05    7.98568e+05   -4.44430e+04   -5.77195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22783e+04   -4.77648e+06    9.36277e+05   -3.84020e+06   -3.76749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.01747e+02    4.77001e+01    5.31815e-06

           Step           Time
       16495000    32990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78528e+03    2.55476e+04    1.76859e+04    1.68575e+03   -4.42151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10033e+03    1.50489e+05    7.93276e+05   -4.44265e+04   -5.76707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77714e+06    9.34765e+05   -3.84238e+06   -3.76748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.01598e+02   -9.54973e+01    5.04519e-06

           Step           Time
       16500000    33000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69097e+03    2.58557e+04    1.76977e+04    1.55044e+03   -4.45255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04582e+03    1.50604e+05    7.92686e+05   -4.44059e+04   -5.76355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20985e+04   -4.77418e+06    9.37464e+05   -3.83671e+06   -3.76746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.01410e+02   -3.92173e+01    5.16932e-06

           Step           Time
       16505000    33010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84066e+03    2.60121e+04    1.77309e+04    1.60216e+03   -4.31156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90645e+03    1.49810e+05    7.98362e+05   -4.44315e+04   -5.77580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21226e+04   -4.78116e+06    9.34343e+05   -3.84682e+06   -3.76742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.01643e+02   -1.87303e+01    5.17758e-06

           Step           Time
       16510000    33020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40462e+03    2.61049e+04    1.77265e+04    1.61059e+03   -4.28579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14425e+03    1.50625e+05    7.97572e+05   -4.43158e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23284e+04   -4.77306e+06    9.36016e+05   -3.83704e+06   -3.76739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.00595e+02    7.38670e+00    5.13136e-06

           Step           Time
       16515000    33030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36878e+03    2.56871e+04    1.77779e+04    1.60287e+03   -4.25147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22925e+03    1.50960e+05    7.95403e+05   -4.44060e+04   -5.76932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21173e+04   -4.77684e+06    9.36758e+05   -3.84008e+06   -3.76735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.01411e+02    1.21474e+01    5.16553e-06

           Step           Time
       16520000    33040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40949e+03    2.63468e+04    1.76489e+04    1.59570e+03   -4.43925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26912e+03    1.50337e+05    7.98464e+05   -4.44132e+04   -5.77104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20694e+04   -4.77575e+06    9.36484e+05   -3.83927e+06   -3.76731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.01477e+02    8.41078e+01    5.06637e-06

           Step           Time
       16525000    33050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39570e+03    2.61863e+04    1.78304e+04    1.65514e+03   -4.46693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25814e+03    1.50350e+05    7.97695e+05   -4.43960e+04   -5.76878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22745e+04   -4.77400e+06    9.38211e+05   -3.83578e+06   -3.76731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01321e+02    3.35689e+01    5.10388e-06

           Step           Time
       16530000    33060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38141e+03    2.62824e+04    1.77197e+04    1.62517e+03   -4.34432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02881e+03    1.50350e+05    7.94232e+05   -4.43653e+04   -5.76547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22254e+04   -4.77434e+06    9.33840e+05   -3.84050e+06   -3.76728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12051e+02   -2.01043e+02   -5.51173e+01    5.27394e-06

           Step           Time
       16535000    33070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20746e+03    2.57997e+04    1.76451e+04    1.67008e+03   -4.37190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21452e+03    1.50915e+05    7.96312e+05   -4.43584e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21998e+04   -4.77474e+06    9.33356e+05   -3.84139e+06   -3.76722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11889e+02   -2.00980e+02    1.57077e+01    5.24228e-06

           Step           Time
       16540000    33080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24975e+03    2.61189e+04    1.77234e+04    1.69444e+03   -4.42828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03206e+03    1.50697e+05    7.92277e+05   -4.44289e+04   -5.76363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22677e+04   -4.77443e+06    9.35999e+05   -3.83843e+06   -3.76721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.01619e+02   -2.76528e+01    5.21736e-06

           Step           Time
       16545000    33090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49162e+03    2.55480e+04    1.78894e+04    1.68543e+03   -4.37970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07564e+03    1.50467e+05    7.94798e+05   -4.43959e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20608e+04   -4.77850e+06    9.35457e+05   -3.84304e+06   -3.76718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.01320e+02   -4.91881e+01    5.12770e-06

           Step           Time
       16550000    33100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38750e+03    2.59298e+04    1.78273e+04    1.65948e+03   -4.38939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29241e+03    1.50866e+05    7.98394e+05   -4.43898e+04   -5.77360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20869e+04   -4.77794e+06    9.35729e+05   -3.84221e+06   -3.76714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.01265e+02    1.44173e+01    5.07629e-06

           Step           Time
       16555000    33110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65851e+03    2.60876e+04    1.78872e+04    1.61130e+03   -4.48460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12587e+03    1.50751e+05    7.96257e+05   -4.44030e+04   -5.77151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22179e+04   -4.77780e+06    9.37224e+05   -3.84058e+06   -3.76714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01384e+02   -3.84984e+01    5.07281e-06

           Step           Time
       16560000    33120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53881e+03    2.63059e+04    1.77559e+04    1.58964e+03   -4.49683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03816e+03    1.50201e+05    7.95274e+05   -4.43736e+04   -5.76493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25877e+04   -4.77251e+06    9.36089e+05   -3.83642e+06   -3.76713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01118e+02   -2.36084e+00    5.15462e-06

           Step           Time
       16565000    33130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52105e+03    2.65444e+04    1.76716e+04    1.61854e+03   -4.41653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11057e+03    1.49999e+05    7.97086e+05   -4.44601e+04   -5.77248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22778e+04   -4.77853e+06    9.38320e+05   -3.84021e+06   -3.76710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.01902e+02    3.72827e+00    5.06922e-06

           Step           Time
       16570000    33140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58699e+03    2.60223e+04    1.76815e+04    1.55720e+03   -4.46061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08493e+03    1.50719e+05    7.97508e+05   -4.44829e+04   -5.77139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24251e+04   -4.77675e+06    9.36757e+05   -3.83999e+06   -3.76712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.02109e+02    4.69772e+01    5.13847e-06

           Step           Time
       16575000    33150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54289e+03    2.60716e+04    1.76468e+04    1.58563e+03   -4.40582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03288e+03    1.50579e+05    7.91887e+05   -4.44001e+04   -5.76156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20373e+04   -4.77298e+06    9.38305e+05   -3.83468e+06   -3.76710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.01358e+02   -3.57373e+01    4.92865e-06

           Step           Time
       16580000    33160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44931e+03    2.58825e+04    1.78611e+04    1.60013e+03   -4.43413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27865e+03    1.50848e+05    7.99465e+05   -4.44851e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20633e+04   -4.77862e+06    9.37039e+05   -3.84158e+06   -3.76704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.02129e+02    9.06801e+01    5.04755e-06

           Step           Time
       16585000    33170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45336e+03    2.66043e+04    1.77231e+04    1.70086e+03   -4.36670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28639e+03    1.50224e+05    7.96832e+05   -4.43244e+04   -5.76777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19841e+04   -4.77366e+06    9.39324e+05   -3.83433e+06   -3.76709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.00673e+02    3.41386e+01    5.18673e-06

           Step           Time
       16590000    33180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60319e+03    2.61887e+04    1.76714e+04    1.65962e+03   -4.38549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15440e+03    1.50481e+05    7.97737e+05   -4.44219e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21092e+04   -4.77780e+06    9.37280e+05   -3.84052e+06   -3.76699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01555e+02    1.42620e+01    5.15441e-06

           Step           Time
       16595000    33190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18897e+03    2.59836e+04    1.78390e+04    1.60521e+03   -4.32278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19530e+03    1.50568e+05    7.96934e+05   -4.44160e+04   -5.77043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22147e+04   -4.77664e+06    9.36853e+05   -3.83979e+06   -3.76701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.01502e+02    2.22817e+01    5.23009e-06

           Step           Time
       16600000    33200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77282e+03    2.58605e+04    1.75744e+04    1.57952e+03   -4.21501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09220e+03    1.49930e+05    7.93995e+05   -4.43723e+04   -5.76574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21785e+04   -4.77534e+06    9.37522e+05   -3.83782e+06   -3.76699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.01106e+02   -2.24491e+01    5.03439e-06

Writing checkpoint, step 16600400 at Mon Mar 25 00:51:56 2024


           Step           Time
       16605000    33210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40295e+03    2.59423e+04    1.78745e+04    1.62515e+03   -4.25835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05160e+03    1.50725e+05    7.95055e+05   -4.43790e+04   -5.76556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22865e+04   -4.77324e+06    9.35327e+05   -3.83791e+06   -3.76692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.01167e+02   -1.79984e+01    5.11643e-06

           Step           Time
       16610000    33220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49993e+03    2.61807e+04    1.78377e+04    1.59172e+03   -4.32494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09862e+03    1.50115e+05    7.93690e+05   -4.43694e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23332e+04   -4.77624e+06    9.34226e+05   -3.84202e+06   -3.76694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12180e+02   -2.01080e+02   -4.39182e+01    5.12805e-06

           Step           Time
       16615000    33230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51883e+03    2.61960e+04    1.76007e+04    1.58554e+03   -4.25949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98594e+03    1.49966e+05    7.96139e+05   -4.43545e+04   -5.77177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19613e+04   -4.77943e+06    9.37204e+05   -3.84223e+06   -3.76691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.00945e+02   -6.62332e+01    5.17871e-06

           Step           Time
       16620000    33240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23246e+03    2.60778e+04    1.79386e+04    1.52650e+03   -4.27422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23752e+03    1.50400e+05    7.99290e+05   -4.44734e+04   -5.77682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20104e+04   -4.78086e+06    9.38527e+05   -3.84233e+06   -3.76687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.02023e+02    5.91482e+01    5.14016e-06

           Step           Time
       16625000    33250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20088e+03    2.57363e+04    1.76483e+04    1.58949e+03   -4.26598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02839e+03    1.51000e+05    7.97528e+05   -4.43804e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23397e+04   -4.77705e+06    9.36343e+05   -3.84071e+06   -3.76690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.01179e+02   -1.45920e+00    5.10019e-06

           Step           Time
       16630000    33260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66052e+03    2.59854e+04    1.76887e+04    1.55624e+03   -4.33146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01854e+03    1.50080e+05    7.96149e+05   -4.44397e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21207e+04   -4.77600e+06    9.37288e+05   -3.83872e+06   -3.76683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01717e+02    4.87592e+00    5.25125e-06

           Step           Time
       16635000    33270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62164e+03    2.65335e+04    1.76171e+04    1.52726e+03   -4.44248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12965e+03    1.49962e+05    7.96465e+05   -4.44058e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22343e+04   -4.77372e+06    9.37682e+05   -3.83603e+06   -3.76682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.01410e+02    1.64237e+01    5.20024e-06

           Step           Time
       16640000    33280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64918e+03    2.62695e+04    1.77987e+04    1.61220e+03   -4.21689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16960e+03    1.49855e+05    7.97298e+05   -4.44742e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21390e+04   -4.77651e+06    9.36771e+05   -3.83974e+06   -3.76674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.02030e+02    7.31488e+00    5.07237e-06

           Step           Time
       16645000    33290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46755e+03    2.61431e+04    1.78157e+04    1.70287e+03   -4.34951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15522e+03    1.50418e+05    7.92841e+05   -4.44199e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22698e+04   -4.77722e+06    9.37994e+05   -3.83922e+06   -3.76675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.01538e+02   -4.73797e+01    5.09245e-06

           Step           Time
       16650000    33300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40206e+03    2.67743e+04    1.79717e+04    1.71308e+03   -4.33368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05854e+03    1.49586e+05    7.93281e+05   -4.43673e+04   -5.76252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20896e+04   -4.77235e+06    9.38932e+05   -3.83342e+06   -3.76674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.01061e+02   -2.49372e+01    5.12226e-06

           Step           Time
       16655000    33310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99344e+03    2.60572e+04    1.75971e+04    1.64512e+03   -4.33538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08569e+03    1.50809e+05    7.96840e+05   -4.43916e+04   -5.76894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21081e+04   -4.77553e+06    9.37116e+05   -3.83841e+06   -3.76674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.01281e+02    2.44049e+01    5.17173e-06

           Step           Time
       16660000    33320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42659e+03    2.64080e+04    1.75538e+04    1.76006e+03   -4.33218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08912e+03    1.50555e+05    7.98068e+05   -4.43986e+04   -5.76757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21651e+04   -4.77228e+06    9.34449e+05   -3.83783e+06   -3.76664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.01344e+02    4.75640e+01    5.25968e-06

           Step           Time
       16665000    33330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58054e+03    2.57859e+04    1.76828e+04    1.60969e+03   -4.30955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13973e+03    1.50737e+05    8.00447e+05   -4.44042e+04   -5.77565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20823e+04   -4.77829e+06    9.40296e+05   -3.83800e+06   -3.76669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14208e+02   -2.01396e+02    4.34505e+01    5.15466e-06

           Step           Time
       16670000    33340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49602e+03    2.55364e+04    1.75986e+04    1.60503e+03   -4.18940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13047e+03    1.50478e+05    7.95842e+05   -4.44335e+04   -5.76669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20622e+04   -4.77456e+06    9.33842e+05   -3.84072e+06   -3.76667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12051e+02   -2.01661e+02    1.02362e+01    5.10601e-06

           Step           Time
       16675000    33350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29546e+03    2.58876e+04    1.76188e+04    1.67084e+03   -4.29873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00966e+03    1.50287e+05    7.93420e+05   -4.44174e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22058e+04   -4.77725e+06    9.32732e+05   -3.84452e+06   -3.76658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11680e+02   -2.01515e+02   -5.24054e+01    5.12399e-06

           Step           Time
       16680000    33360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39051e+03    2.59555e+04    1.75967e+04    1.62554e+03   -4.40655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28358e+03    1.50912e+05    8.00711e+05   -4.44603e+04   -5.77448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21521e+04   -4.77672e+06    9.37808e+05   -3.83891e+06   -3.76657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.01904e+02    8.32107e+01    5.10720e-06

           Step           Time
       16685000    33370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31925e+03    2.57324e+04    1.76655e+04    1.52520e+03   -4.39576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26788e+03    1.50014e+05    8.00491e+05   -4.43707e+04   -5.77531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22067e+04   -4.77885e+06    9.31794e+05   -3.84706e+06   -3.76654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11367e+02   -2.01092e+02    3.45586e+01    5.22543e-06

           Step           Time
       16690000    33380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60540e+03    2.59407e+04    1.80133e+04    1.68516e+03   -4.32527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96804e+03    1.50123e+05    8.00530e+05   -4.44064e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23065e+04   -4.77771e+06    9.37667e+05   -3.84004e+06   -3.76653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.01416e+02    3.41363e+01    5.16730e-06

           Step           Time
       16695000    33390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29557e+03    2.58930e+04    1.76563e+04    1.59098e+03   -4.33000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08173e+03    1.50662e+05    7.95365e+05   -4.44176e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20623e+04   -4.77930e+06    9.36373e+05   -3.84293e+06   -3.76655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01517e+02   -3.05952e+01    5.16194e-06

           Step           Time
       16700000    33400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55703e+03    2.56512e+04    1.77057e+04    1.62640e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04742e+03    1.50455e+05    7.95272e+05   -4.43497e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21933e+04   -4.77692e+06    9.36277e+05   -3.84065e+06   -3.76649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.00902e+02   -5.69563e+01    5.14364e-06

           Step           Time
       16705000    33410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73315e+03    2.57009e+04    1.75635e+04    1.60405e+03   -4.35241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10999e+03    1.50009e+05    7.95972e+05   -4.44370e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22799e+04   -4.77414e+06    9.38782e+05   -3.83536e+06   -3.76639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.01693e+02    3.13961e+01    5.17488e-06

           Step           Time
       16710000    33420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41471e+03    2.63819e+04    1.79227e+04    1.52363e+03   -4.40034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08703e+03    1.50217e+05    7.97792e+05   -4.43968e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22679e+04   -4.77529e+06    9.38119e+05   -3.83717e+06   -3.76637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.01328e+02    1.55940e+01    5.09511e-06

           Step           Time
       16715000    33430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70174e+03    2.60932e+04    1.78123e+04    1.62951e+03   -4.39653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19836e+03    1.50187e+05    7.97609e+05   -4.44729e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19651e+04   -4.77514e+06    9.38711e+05   -3.83643e+06   -3.76637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.02018e+02    3.83210e+01    5.11938e-06

           Step           Time
       16720000    33440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72436e+03    2.60604e+04    1.75712e+04    1.52824e+03   -4.36774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25042e+03    1.50373e+05    7.94975e+05   -4.43779e+04   -5.76429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22279e+04   -4.77233e+06    9.36085e+05   -3.83624e+06   -3.76642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01157e+02   -6.17326e+00    5.08535e-06

           Step           Time
       16725000    33450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55324e+03    2.60113e+04    1.75620e+04    1.61131e+03   -4.37275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15315e+03    1.50289e+05    7.96190e+05   -4.44203e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21995e+04   -4.77687e+06    9.33928e+05   -3.84294e+06   -3.76637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12080e+02   -2.01541e+02   -2.27552e+01    5.11914e-06

           Step           Time
       16730000    33460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54054e+03    2.60568e+04    1.78006e+04    1.57083e+03   -4.26356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10930e+03    1.50645e+05    7.95408e+05   -4.43386e+04   -5.76687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22171e+04   -4.77412e+06    9.36161e+05   -3.83796e+06   -3.76634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.00801e+02   -3.66245e+01    5.28731e-06

           Step           Time
       16735000    33470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39093e+03    2.59026e+04    1.77051e+04    1.69077e+03   -4.45994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18271e+03    1.50569e+05    7.94340e+05   -4.44320e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19936e+04   -4.77898e+06    9.36399e+05   -3.84258e+06   -3.76632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.01647e+02   -3.21257e+01    5.09895e-06

           Step           Time
       16740000    33480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36208e+03    2.61273e+04    1.76839e+04    1.69453e+03   -4.34755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02411e+03    1.50261e+05    7.93950e+05   -4.43380e+04   -5.76378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23455e+04   -4.77302e+06    9.33751e+05   -3.83927e+06   -3.76630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12021e+02   -2.00796e+02   -3.63941e+01    5.11815e-06

           Step           Time
       16745000    33490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52316e+03    2.53875e+04    1.77142e+04    1.55485e+03   -4.39349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15115e+03    1.50457e+05    7.94230e+05   -4.44540e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17557e+04   -4.78251e+06    9.32180e+05   -3.85033e+06   -3.76629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11496e+02   -2.01847e+02   -5.01827e+01    5.02557e-06

           Step           Time
       16750000    33500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16252e+03    2.63255e+04    1.77044e+04    1.64905e+03   -4.33681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01165e+03    1.50644e+05    8.01670e+05   -4.44720e+04   -5.77673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23298e+04   -4.77804e+06    9.35659e+05   -3.84238e+06   -3.76629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.02010e+02    9.50046e+01    5.20173e-06

           Step           Time
       16755000    33510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47088e+03    2.59515e+04    1.78691e+04    1.59882e+03   -4.37767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06236e+03    1.50854e+05    7.98268e+05   -4.44491e+04   -5.77533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22045e+04   -4.77988e+06    9.38715e+05   -3.84117e+06   -3.76630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.01802e+02   -1.55845e+01    5.07685e-06

           Step           Time
       16760000    33520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58181e+03    2.62964e+04    1.76939e+04    1.56478e+03   -4.34190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92737e+03    1.51045e+05    7.98429e+05   -4.44629e+04   -5.77457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23411e+04   -4.77849e+06    9.39080e+05   -3.83941e+06   -3.76627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13802e+02   -2.01928e+02    2.95267e+01    5.26020e-06

           Step           Time
       16765000    33530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47096e+03    2.59133e+04    1.78302e+04    1.57733e+03   -4.48473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08381e+03    1.50761e+05    7.97136e+05   -4.43739e+04   -5.77109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22620e+04   -4.77692e+06    9.37571e+05   -3.83935e+06   -3.76625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.01120e+02    2.05302e+01    5.13950e-06

           Step           Time
       16770000    33540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33552e+03    2.61668e+04    1.76423e+04    1.56265e+03   -4.32482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10918e+03    1.50226e+05    7.97323e+05   -4.43636e+04   -5.76969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22674e+04   -4.77575e+06    9.37695e+05   -3.83805e+06   -3.76622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01027e+02    7.41565e+00    5.25817e-06

           Step           Time
       16775000    33550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52808e+03    2.59483e+04    1.76771e+04    1.67674e+03   -4.28302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15772e+03    1.50811e+05    7.96711e+05   -4.45115e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20114e+04   -4.77782e+06    9.35915e+05   -3.84191e+06   -3.76611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.02368e+02    4.19761e+01    5.22313e-06

           Step           Time
       16780000    33560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54706e+03    2.57023e+04    1.76687e+04    1.55748e+03   -4.46205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22045e+03    1.50809e+05    7.95140e+05   -4.44126e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20836e+04   -4.77822e+06    9.34081e+05   -3.84414e+06   -3.76615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12131e+02   -2.01472e+02   -3.23643e+01    5.12077e-06

           Step           Time
       16785000    33570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19408e+03    2.60540e+04    1.76930e+04    1.71635e+03   -4.36116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08371e+03    1.50175e+05    7.93752e+05   -4.43685e+04   -5.76851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23326e+04   -4.77823e+06    9.34394e+05   -3.84384e+06   -3.76619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.01072e+02   -5.26723e+01    5.20886e-06

           Step           Time
       16790000    33580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76542e+03    2.59692e+04    1.75220e+04    1.59363e+03   -4.34028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20644e+03    1.50556e+05    7.94229e+05   -4.44206e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22257e+04   -4.77818e+06    9.36653e+05   -3.84152e+06   -3.76608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.01543e+02   -3.90163e+01    5.25302e-06

           Step           Time
       16795000    33590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41769e+03    2.63184e+04    1.77291e+04    1.62143e+03   -4.32257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23032e+03    1.50533e+05    7.94703e+05   -4.43836e+04   -5.76816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23678e+04   -4.77594e+06    9.40666e+05   -3.83528e+06   -3.76611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14331e+02   -2.01208e+02   -6.48331e+00    5.17234e-06

           Step           Time
       16800000    33600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45359e+03    2.63963e+04    1.78052e+04    1.64818e+03   -4.50607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13221e+03    1.50490e+05    7.96799e+05   -4.43974e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21287e+04   -4.77559e+06    9.36895e+05   -3.83870e+06   -3.76606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.01334e+02   -4.36182e+00    5.05738e-06

Writing checkpoint, step 16803900 at Mon Mar 25 01:06:56 2024


           Step           Time
       16805000    33610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79214e+03    2.62676e+04    1.78764e+04    1.74134e+03   -4.38807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05587e+03    1.50623e+05    7.99149e+05   -4.44226e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21250e+04   -4.77344e+06    9.36454e+05   -3.83699e+06   -3.76601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.01562e+02    4.16155e+01    5.12878e-06

           Step           Time
       16810000    33620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43139e+03    2.57632e+04    1.76271e+04    1.70262e+03   -4.32703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21556e+03    1.50718e+05    7.99692e+05   -4.44070e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21695e+04   -4.77664e+06    9.38217e+05   -3.83843e+06   -3.76602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01421e+02    4.80738e+01    5.16813e-06

           Step           Time
       16815000    33630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37067e+03    2.59733e+04    1.77790e+04    1.54603e+03   -4.27335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02676e+03    1.50750e+05    7.96711e+05   -4.43756e+04   -5.76684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24656e+04   -4.77286e+06    9.35652e+05   -3.83721e+06   -3.76595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.01137e+02   -1.25966e+00    5.17502e-06

           Step           Time
       16820000    33640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60805e+03    2.62307e+04    1.76864e+04    1.63051e+03   -4.36364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15922e+03    1.50020e+05    7.96449e+05   -4.44089e+04   -5.76774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21013e+04   -4.77462e+06    9.37859e+05   -3.83676e+06   -3.76595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.01438e+02    2.90139e+01    5.25636e-06

           Step           Time
       16825000    33650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46885e+03    2.62010e+04    1.76433e+04    1.59706e+03   -4.22527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11414e+03    1.50433e+05    7.92644e+05   -4.44845e+04   -5.76486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21011e+04   -4.77536e+06    9.34897e+05   -3.84047e+06   -3.76592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12404e+02   -2.02123e+02   -1.29838e+01    5.26615e-06

           Step           Time
       16830000    33660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63120e+03    2.58618e+04    1.78521e+04    1.52544e+03   -4.28309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94156e+03    1.50078e+05    7.92454e+05   -4.43882e+04   -5.76366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23358e+04   -4.77465e+06    9.37695e+05   -3.83696e+06   -3.76592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01250e+02   -1.01578e+02    5.25650e-06

           Step           Time
       16835000    33670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36278e+03    2.57118e+04    1.77158e+04    1.67484e+03   -4.34218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14128e+03    1.50434e+05    7.95707e+05   -4.43850e+04   -5.77302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19665e+04   -4.78103e+06    9.35117e+05   -3.84592e+06   -3.76589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.01221e+02   -5.45240e+01    4.99841e-06

           Step           Time
       16840000    33680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47650e+03    2.60919e+04    1.77517e+04    1.53244e+03   -4.42766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23357e+03    1.50150e+05    7.93586e+05   -4.44035e+04   -5.76685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22996e+04   -4.77656e+06    9.36774e+05   -3.83978e+06   -3.76585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.01389e+02   -2.91757e+01    5.19730e-06

           Step           Time
       16845000    33690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43991e+03    2.60472e+04    1.78247e+04    1.63419e+03   -4.32503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19357e+03    1.50388e+05    7.96685e+05   -4.44433e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20022e+04   -4.77463e+06    9.33784e+05   -3.84085e+06   -3.76577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.01750e+02    2.57459e+01    5.15320e-06

           Step           Time
       16850000    33700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37641e+03    2.63189e+04    1.75647e+04    1.54270e+03   -4.36367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05769e+03    1.50125e+05    7.99271e+05   -4.44372e+04   -5.77288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18272e+04   -4.77760e+06    9.37670e+05   -3.83993e+06   -3.76585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01695e+02    4.93574e+01    5.14784e-06

           Step           Time
       16855000    33710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38667e+03    2.61414e+04    1.76282e+04    1.67178e+03   -4.31488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16992e+03    1.50383e+05    7.95040e+05   -4.43459e+04   -5.76549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23454e+04   -4.77339e+06    9.35408e+05   -3.83798e+06   -3.76578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.00868e+02   -2.26170e+01    5.08493e-06

           Step           Time
       16860000    33720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35469e+03    2.58759e+04    1.77558e+04    1.53313e+03   -4.25704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10118e+03    1.50390e+05    7.96160e+05   -4.43833e+04   -5.76483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21847e+04   -4.77212e+06    9.36848e+05   -3.83527e+06   -3.76585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01206e+02    5.50224e+00    5.24874e-06

           Step           Time
       16865000    33730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33711e+03    2.61600e+04    1.76302e+04    1.61842e+03   -4.35400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98059e+03    1.50354e+05    7.93681e+05   -4.43860e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21372e+04   -4.77780e+06    9.37404e+05   -3.84040e+06   -3.76577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.01230e+02   -6.43598e+01    5.23073e-06

           Step           Time
       16870000    33740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28342e+03    2.60398e+04    1.76024e+04    1.65182e+03   -4.30102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17067e+03    1.50460e+05    7.96888e+05   -4.44334e+04   -5.77182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22779e+04   -4.77817e+06    9.37091e+05   -3.84108e+06   -3.76573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.01660e+02    2.07357e+01    5.23122e-06

           Step           Time
       16875000    33750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68811e+03    2.60184e+04    1.77927e+04    1.58472e+03   -4.46614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08333e+03    1.49996e+05    7.93210e+05   -4.43970e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22957e+04   -4.77477e+06    9.38011e+05   -3.83676e+06   -3.76574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.01330e+02   -4.91734e+01    5.26180e-06

           Step           Time
       16880000    33760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45915e+03    2.59353e+04    1.77749e+04    1.60301e+03   -4.36962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08959e+03    1.50263e+05    7.94560e+05   -4.43542e+04   -5.76946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23389e+04   -4.77816e+06    9.36581e+05   -3.84158e+06   -3.76570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.00942e+02   -5.90012e+01    5.32043e-06

           Step           Time
       16885000    33770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30063e+03    2.59427e+04    1.77877e+04    1.60690e+03   -4.42600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19632e+03    1.49883e+05    7.99735e+05   -4.43742e+04   -5.77182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24230e+04   -4.77575e+06    9.36118e+05   -3.83963e+06   -3.76571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01123e+02    2.44156e+01    5.18821e-06

           Step           Time
       16890000    33780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49695e+03    2.59900e+04    1.76059e+04    1.64820e+03   -4.38927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22970e+03    1.49764e+05    7.93862e+05   -4.44011e+04   -5.76482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23529e+04   -4.77467e+06    9.35690e+05   -3.83898e+06   -3.76569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.01367e+02   -2.35584e+01    5.15995e-06

           Step           Time
       16895000    33790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64058e+03    2.62533e+04    1.77236e+04    1.64912e+03   -4.21707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97451e+03    1.49720e+05    7.94989e+05   -4.44090e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22217e+04   -4.77565e+06    9.35868e+05   -3.83978e+06   -3.76566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.01439e+02   -2.18560e+01    5.20367e-06

           Step           Time
       16900000    33800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51018e+03    2.58725e+04    1.76813e+04    1.65023e+03   -4.35427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02965e+03    1.50064e+05    7.98010e+05   -4.44039e+04   -5.77040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20160e+04   -4.77633e+06    9.36220e+05   -3.84011e+06   -3.76567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.01392e+02    3.98556e+01    5.13850e-06

           Step           Time
       16905000    33810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27459e+03    2.60053e+04    1.78018e+04    1.73120e+03   -4.42962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17662e+03    1.50313e+05    7.97706e+05   -4.44008e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20595e+04   -4.77977e+06    9.37065e+05   -3.84270e+06   -3.76558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.01365e+02    3.14836e+01    5.11992e-06

           Step           Time
       16910000    33820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79323e+03    2.57566e+04    1.78329e+04    1.65895e+03   -4.36335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11034e+03    1.50466e+05    7.97804e+05   -4.44143e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19749e+04   -4.77560e+06    9.40158e+05   -3.83544e+06   -3.76558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14162e+02   -2.01487e+02    1.89160e+01    5.18720e-06

           Step           Time
       16915000    33830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58512e+03    2.64242e+04    1.76125e+04    1.60911e+03   -4.29662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21858e+03    1.49265e+05    7.98035e+05   -4.44793e+04   -5.77255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20305e+04   -4.77854e+06    9.35876e+05   -3.84267e+06   -3.76553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.02076e+02    1.45369e+01    5.14237e-06

           Step           Time
       16920000    33840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68192e+03    2.65333e+04    1.80281e+04    1.64471e+03   -4.47036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03388e+03    1.49980e+05    7.95820e+05   -4.43442e+04   -5.76202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21840e+04   -4.76893e+06    9.36286e+05   -3.83264e+06   -3.76548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.00852e+02    4.24979e+00    5.02034e-06

           Step           Time
       16925000    33850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45604e+03    2.59201e+04    1.75059e+04    1.57090e+03   -4.28910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09426e+03    1.49919e+05    7.96548e+05   -4.43842e+04   -5.76561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20555e+04   -4.77321e+06    9.37138e+05   -3.83607e+06   -3.76546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.01214e+02   -4.88400e+00    5.22473e-06

           Step           Time
       16930000    33860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38400e+03    2.63553e+04    1.75613e+04    1.57012e+03   -4.34017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98504e+03    1.49880e+05    7.97382e+05   -4.44719e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20410e+04   -4.78051e+06    9.34493e+05   -3.84602e+06   -3.76543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.02009e+02   -2.13127e+01    5.07685e-06

           Step           Time
       16935000    33870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46746e+03    2.60667e+04    1.77766e+04    1.53554e+03   -4.37301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06678e+03    1.50050e+05    7.93453e+05   -4.43595e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20425e+04   -4.77835e+06    9.36379e+05   -3.84197e+06   -3.76542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.00990e+02   -6.87821e+01    5.16431e-06

           Step           Time
       16940000    33880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70881e+03    2.58673e+04    1.77588e+04    1.56257e+03   -4.33591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08777e+03    1.50371e+05    7.97166e+05   -4.43859e+04   -5.77229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21688e+04   -4.77832e+06    9.34520e+05   -3.84380e+06   -3.76532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12278e+02   -2.01230e+02    7.13483e+00    5.09602e-06

           Step           Time
       16945000    33890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42961e+03    2.59477e+04    1.79009e+04    1.62699e+03   -4.50373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35915e+03    1.50328e+05    7.95363e+05   -4.44201e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20426e+04   -4.77642e+06    9.37422e+05   -3.83900e+06   -3.76536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.01540e+02    9.92879e+00    5.05429e-06

           Step           Time
       16950000    33900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26746e+03    2.62891e+04    1.80247e+04    1.67497e+03   -4.49003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27530e+03    1.50300e+05    7.92084e+05   -4.42818e+04   -5.76115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22910e+04   -4.77171e+06    9.39044e+05   -3.83267e+06   -3.76536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.00288e+02   -4.81720e+01    5.08880e-06

           Step           Time
       16955000    33910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49488e+03    2.60218e+04    1.78350e+04    1.67192e+03   -4.36315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21983e+03    1.50238e+05    7.99218e+05   -4.44396e+04   -5.77232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21224e+04   -4.77630e+06    9.35821e+05   -3.84048e+06   -3.76525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.01716e+02    3.27174e+01    5.21755e-06

           Step           Time
       16960000    33920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91724e+03    2.63292e+04    1.79405e+04    1.54297e+03   -4.35823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23449e+03    1.50433e+05    7.96738e+05   -4.43739e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22036e+04   -4.77734e+06    9.39451e+05   -3.83789e+06   -3.76529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13926e+02   -2.01120e+02    3.10378e+01    5.03448e-06

           Step           Time
       16965000    33930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49292e+03    2.61584e+04    1.77670e+04    1.62023e+03   -4.40570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99752e+03    1.50611e+05    7.98682e+05   -4.44478e+04   -5.77779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19823e+04   -4.78234e+06    9.35878e+05   -3.84646e+06   -3.76521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.01791e+02    9.45210e+00    5.08805e-06

           Step           Time
       16970000    33940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10067e+03    2.61610e+04    1.78681e+04    1.61633e+03   -4.29479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12407e+03    1.50319e+05    7.97374e+05   -4.44211e+04   -5.77161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23878e+04   -4.77738e+06    9.36076e+05   -3.84130e+06   -3.76524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01549e+02   -5.47377e+00    5.11239e-06

           Step           Time
       16975000    33950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59318e+03    2.57787e+04    1.76477e+04    1.62776e+03   -4.40756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02476e+03    1.50235e+05    7.95652e+05   -4.44055e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22281e+04   -4.77833e+06    9.37042e+05   -3.84129e+06   -3.76520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.01407e+02   -1.19714e+01    5.19990e-06

           Step           Time
       16980000    33960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32655e+03    2.60083e+04    1.78083e+04    1.61312e+03   -4.44389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18252e+03    1.50635e+05    7.96786e+05   -4.44403e+04   -5.77180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23820e+04   -4.77794e+06    9.35939e+05   -3.84200e+06   -3.76521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.01723e+02    3.44057e+01    5.15779e-06

           Step           Time
       16985000    33970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72190e+03    2.65755e+04    1.76738e+04    1.59086e+03   -4.37894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91100e+03    1.50126e+05    7.98395e+05   -4.43761e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17944e+04   -4.77566e+06    9.36039e+05   -3.83962e+06   -3.76509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.01141e+02   -1.76581e+01    5.24197e-06

           Step           Time
       16990000    33980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68402e+03    2.62849e+04    1.78030e+04    1.59046e+03   -4.33240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07363e+03    1.50097e+05    8.00332e+05   -4.43865e+04   -5.77586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24007e+04   -4.77832e+06    9.37538e+05   -3.84078e+06   -3.76512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.01235e+02    5.62057e+01    5.19120e-06

           Step           Time
       16995000    33990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74313e+03    2.62150e+04    1.76256e+04    1.62307e+03   -4.46125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04564e+03    1.49764e+05    7.96862e+05   -4.44337e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22384e+04   -4.77561e+06    9.36515e+05   -3.83910e+06   -3.76513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.01663e+02   -1.42124e+01    5.30356e-06

           Step           Time
       17000000    34000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73567e+03    2.57363e+04    1.79285e+04    1.58472e+03   -4.46030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21031e+03    1.50298e+05    7.95782e+05   -4.44310e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19982e+04   -4.77804e+06    9.36039e+05   -3.84200e+06   -3.76510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.01638e+02   -2.19078e+01    5.12021e-06

           Step           Time
       17005000    34010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27968e+03    2.60297e+04    1.76469e+04    1.56511e+03   -4.36971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31148e+03    1.50732e+05    7.99193e+05   -4.44851e+04   -5.77459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20692e+04   -4.77862e+06    9.36973e+05   -3.84164e+06   -3.76506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.02129e+02    8.53895e+01    5.28723e-06

           Step           Time
       17010000    34020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33523e+03    2.60077e+04    1.76406e+04    1.58686e+03   -4.26327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23387e+03    1.50225e+05    7.97488e+05   -4.44038e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23129e+04   -4.77774e+06    9.36579e+05   -3.84116e+06   -3.76504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.01392e+02    3.24702e+01    5.11792e-06

Writing checkpoint, step 17011300 at Mon Mar 25 01:21:56 2024


           Step           Time
       17015000    34030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66829e+03    2.59846e+04    1.79363e+04    1.54156e+03   -4.49164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13641e+03    1.50042e+05    7.99487e+05   -4.44595e+04   -5.77284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21042e+04   -4.77690e+06    9.36710e+05   -3.84019e+06   -3.76497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.01897e+02    4.95762e+01    5.10083e-06

           Step           Time
       17020000    34040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32784e+03    2.58289e+04    1.77244e+04    1.79765e+03   -4.31867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19846e+03    1.51060e+05    7.99827e+05   -4.43546e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21847e+04   -4.77495e+06    9.38655e+05   -3.83629e+06   -3.76504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.00946e+02    5.97719e+01    5.08193e-06

           Step           Time
       17025000    34050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43096e+03    2.59757e+04    1.75209e+04    1.60209e+03   -4.41188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10734e+03    1.49991e+05    7.93971e+05   -4.44033e+04   -5.76986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22941e+04   -4.77978e+06    9.33658e+05   -3.84613e+06   -3.76500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.01387e+02   -6.36381e+01    5.17716e-06

           Step           Time
       17030000    34060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37126e+03    2.63719e+04    1.77360e+04    1.61680e+03   -4.40771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13244e+03    1.50143e+05    8.00623e+05   -4.43757e+04   -5.77239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22110e+04   -4.77497e+06    9.40190e+05   -3.83478e+06   -3.76498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14173e+02   -2.01137e+02    8.10620e+01    5.22898e-06

           Step           Time
       17035000    34070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40163e+03    2.63022e+04    1.75261e+04    1.57248e+03   -4.20639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16478e+03    1.50262e+05    7.96996e+05   -4.43621e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24013e+04   -4.77597e+06    9.39302e+05   -3.83666e+06   -3.76498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.01014e+02   -1.09243e+01    5.15600e-06

           Step           Time
       17040000    34080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71755e+03    2.59412e+04    1.76524e+04    1.54804e+03   -4.32863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09551e+03    1.50290e+05    7.95366e+05   -4.44176e+04   -5.76622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21837e+04   -4.77418e+06    9.33612e+05   -3.84056e+06   -3.76489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11974e+02   -2.01516e+02   -2.79798e+01    5.04685e-06

           Step           Time
       17045000    34090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41488e+03    2.58617e+04    1.75219e+04    1.62836e+03   -4.26575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17457e+03    1.50716e+05    7.97731e+05   -4.44635e+04   -5.77303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21614e+04   -4.77855e+06    9.38037e+05   -3.84051e+06   -3.76491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.01933e+02    2.57559e+01    5.19880e-06

           Step           Time
       17050000    34100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51324e+03    2.58831e+04    1.74949e+04    1.57155e+03   -4.37649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25130e+03    1.50414e+05    7.99008e+05   -4.43605e+04   -5.77332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21051e+04   -4.77781e+06    9.39154e+05   -3.83866e+06   -3.76487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13826e+02   -2.01000e+02    4.60962e+01    5.07852e-06

           Step           Time
       17055000    34110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38977e+03    2.63134e+04    1.75837e+04    1.58118e+03   -4.35330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09496e+03    1.50370e+05    7.94416e+05   -4.44669e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19872e+04   -4.77841e+06    9.39582e+05   -3.83883e+06   -3.76483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13969e+02   -2.01964e+02   -9.82819e+00    5.29591e-06

           Step           Time
       17060000    34120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30543e+03    2.60785e+04    1.75565e+04    1.66976e+03   -4.23454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13647e+03    1.50588e+05    7.96802e+05   -4.44215e+04   -5.76840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21496e+04   -4.77477e+06    9.35928e+05   -3.83884e+06   -3.76478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.01552e+02    5.87569e+01    5.09756e-06

           Step           Time
       17065000    34130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33422e+03    2.62943e+04    1.75010e+04    1.64203e+03   -4.27857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01705e+03    1.50425e+05    7.95301e+05   -4.43524e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20288e+04   -4.77810e+06    9.37934e+05   -3.84017e+06   -3.76478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.00926e+02   -4.28188e+01    5.14439e-06

           Step           Time
       17070000    34140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68544e+03    2.60114e+04    1.78362e+04    1.63667e+03   -4.26499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16077e+03    1.49992e+05    7.98145e+05   -4.44143e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77364e+06    9.36460e+05   -3.83718e+06   -3.76471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.01487e+02    2.60273e+01    5.17643e-06

           Step           Time
       17075000    34150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33682e+03    2.56159e+04    1.76965e+04    1.55165e+03   -4.33090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18711e+03    1.50571e+05    7.98248e+05   -4.43707e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21466e+04   -4.78036e+06    9.35996e+05   -3.84436e+06   -3.76470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.01092e+02   -1.01475e+01    5.15757e-06

           Step           Time
       17080000    34160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46622e+03    2.59460e+04    1.78063e+04    1.70137e+03   -4.36102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17559e+03    1.50314e+05    7.98576e+05   -4.43781e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19906e+04   -4.77420e+06    9.36602e+05   -3.83760e+06   -3.76469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.01159e+02    3.61464e+01    5.05816e-06

           Step           Time
       17085000    34170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44594e+03    2.62604e+04    1.74968e+04    1.63308e+03   -4.38098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08794e+03    1.50551e+05    7.95443e+05   -4.44228e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21254e+04   -4.77640e+06    9.34541e+05   -3.84186e+06   -3.76466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.01564e+02   -8.93869e+00    5.36882e-06

           Step           Time
       17090000    34180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32016e+03    2.62063e+04    1.76968e+04    1.56089e+03   -4.26388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18122e+03    1.50452e+05    7.96954e+05   -4.44377e+04   -5.77343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22522e+04   -4.77951e+06    9.38734e+05   -3.84077e+06   -3.76468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.01699e+02    2.26793e+01    5.16955e-06

           Step           Time
       17095000    34190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51175e+03    2.61826e+04    1.77411e+04    1.55194e+03   -4.46996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23756e+03    1.50097e+05    7.92320e+05   -4.43877e+04   -5.76241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21368e+04   -4.77349e+06    9.36351e+05   -3.83714e+06   -3.76469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.01246e+02   -5.80057e+01    5.03931e-06

           Step           Time
       17100000    34200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36707e+03    2.57860e+04    1.76332e+04    1.50797e+03   -4.44026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08590e+03    1.50152e+05    7.97729e+05   -4.43834e+04   -5.77162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19473e+04   -4.77823e+06    9.36908e+05   -3.84133e+06   -3.76466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.01207e+02    9.72473e+00    5.19555e-06

           Step           Time
       17105000    34210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44501e+03    2.60808e+04    1.77403e+04    1.62976e+03   -4.48788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03139e+03    1.50383e+05    7.89460e+05   -4.44140e+04   -5.76044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22880e+04   -4.77428e+06    9.34846e+05   -3.83944e+06   -3.76467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.01484e+02   -8.87714e+01    5.40868e-06

           Step           Time
       17110000    34220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75651e+03    2.60467e+04    1.77607e+04    1.56566e+03   -4.47066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00622e+03    1.50323e+05    7.92995e+05   -4.43447e+04   -5.76583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20922e+04   -4.77610e+06    9.37404e+05   -3.83870e+06   -3.76459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.00857e+02   -1.04164e+02    5.06336e-06

           Step           Time
       17115000    34230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21785e+03    2.61824e+04    1.79014e+04    1.58856e+03   -4.45952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10023e+03    1.50342e+05    7.97316e+05   -4.44011e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22233e+04   -4.77967e+06    9.35987e+05   -3.84368e+06   -3.76460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01367e+02    7.75705e+00    5.01215e-06

           Step           Time
       17120000    34240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15346e+03    2.60048e+04    1.77419e+04    1.65747e+03   -4.39646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10419e+03    1.49997e+05    7.97582e+05   -4.44090e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23754e+04   -4.77545e+06    9.36819e+05   -3.83864e+06   -3.76454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.01439e+02    2.66553e+01    5.35782e-06

           Step           Time
       17125000    34250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42963e+03    2.60645e+04    1.78710e+04    1.58210e+03   -4.45366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19391e+03    1.50040e+05    8.01881e+05   -4.44987e+04   -5.77619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20363e+04   -4.77805e+06    9.37891e+05   -3.84016e+06   -3.76454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.02252e+02    1.09662e+02    5.11590e-06

           Step           Time
       17130000    34260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32972e+03    2.64252e+04    1.77681e+04    1.53588e+03   -4.41553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18524e+03    1.49885e+05    7.94388e+05   -4.44462e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21400e+04   -4.77600e+06    9.37639e+05   -3.83837e+06   -3.76455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.01776e+02   -3.65385e+01    5.16052e-06

           Step           Time
       17135000    34270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63829e+03    2.56520e+04    1.76097e+04    1.61104e+03   -4.39413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09988e+03    1.50534e+05    7.97969e+05   -4.44105e+04   -5.77455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20039e+04   -4.78024e+06    9.37483e+05   -3.84275e+06   -3.76455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.01452e+02    4.76306e+00    5.05911e-06

           Step           Time
       17140000    34280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40412e+03    2.58407e+04    1.77589e+04    1.59476e+03   -4.40904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16079e+03    1.50627e+05    7.98254e+05   -4.44509e+04   -5.77534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21662e+04   -4.78039e+06    9.35903e+05   -3.84449e+06   -3.76446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01818e+02    4.06486e+01    5.24892e-06

           Step           Time
       17145000    34290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32721e+03    2.58830e+04    1.76546e+04    1.58191e+03   -4.35751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29182e+03    1.50931e+05    7.96858e+05   -4.42871e+04   -5.76976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25994e+04   -4.77528e+06    9.36420e+05   -3.83886e+06   -3.76448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.00336e+02   -3.21243e+00    5.16545e-06

           Step           Time
       17150000    34300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32935e+03    2.59292e+04    1.75586e+04    1.61869e+03   -4.28777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23531e+03    1.50458e+05    7.97191e+05   -4.44082e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22211e+04   -4.77823e+06    9.36857e+05   -3.84137e+06   -3.76442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.01432e+02   -1.48611e+01    5.26061e-06

           Step           Time
       17155000    34310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30676e+03    2.59573e+04    1.77253e+04    1.56273e+03   -4.44487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15934e+03    1.50266e+05    7.95261e+05   -4.43754e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22276e+04   -4.77432e+06    9.37012e+05   -3.83731e+06   -3.76441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01134e+02   -4.64000e+00    5.03095e-06

           Step           Time
       17160000    34320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37621e+03    2.62540e+04    1.77451e+04    1.59520e+03   -4.36886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11867e+03    1.50081e+05    7.95485e+05   -4.44224e+04   -5.77145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22109e+04   -4.77937e+06    9.39541e+05   -3.83983e+06   -3.76444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13956e+02   -2.01560e+02   -2.81494e+01    5.16532e-06

           Step           Time
       17165000    34330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18166e+03    2.60404e+04    1.78221e+04    1.61919e+03   -4.43885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14344e+03    1.49929e+05    7.96598e+05   -4.44373e+04   -5.77373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18908e+04   -4.78139e+06    9.36171e+05   -3.84522e+06   -3.76435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.01695e+02   -3.97453e+01    5.09364e-06

           Step           Time
       17170000    34340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43004e+03    2.57459e+04    1.76273e+04    1.54267e+03   -4.50513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19026e+03    1.50662e+05    8.01785e+05   -4.44137e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20838e+04   -4.77686e+06    9.37685e+05   -3.83917e+06   -3.76434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01481e+02    8.24868e+01    5.17487e-06

           Step           Time
       17175000    34350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45408e+03    2.58958e+04    1.78726e+04    1.57298e+03   -4.52378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20920e+03    1.50242e+05    7.93747e+05   -4.43338e+04   -5.76282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19545e+04   -4.77272e+06    9.37588e+05   -3.83514e+06   -3.76435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.00758e+02   -3.56231e+01    5.20314e-06

           Step           Time
       17180000    34360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51092e+03    2.57066e+04    1.75935e+04    1.65339e+03   -4.32695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12067e+03    1.50942e+05    7.96301e+05   -4.43954e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20984e+04   -4.78047e+06    9.36108e+05   -3.84436e+06   -3.76429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.01316e+02   -5.50759e+01    5.08555e-06

           Step           Time
       17185000    34370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33093e+03    2.59165e+04    1.76830e+04    1.66601e+03   -4.50140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19156e+03    1.50979e+05    7.94652e+05   -4.44234e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21917e+04   -4.77652e+06    9.40762e+05   -3.83576e+06   -3.76430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14364e+02   -2.01570e+02    5.94402e+00    5.00550e-06

           Step           Time
       17190000    34380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52634e+03    2.57489e+04    1.77332e+04    1.66983e+03   -4.33445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09888e+03    1.50791e+05    7.94312e+05   -4.44205e+04   -5.76566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24572e+04   -4.77408e+06    9.36889e+05   -3.83719e+06   -3.76420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.01543e+02   -3.44374e+01    5.13745e-06

           Step           Time
       17195000    34390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65460e+03    2.61446e+04    1.76043e+04    1.60832e+03   -4.30793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03690e+03    1.50340e+05    7.98900e+05   -4.44392e+04   -5.77437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21257e+04   -4.77870e+06    9.35822e+05   -3.84288e+06   -3.76417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.01713e+02    3.78240e+01    5.08942e-06

           Step           Time
       17200000    34400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29662e+03    2.57854e+04    1.78371e+04    1.66671e+03   -4.35064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07164e+03    1.50485e+05    8.00404e+05   -4.44886e+04   -5.77649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20152e+04   -4.77977e+06    9.33993e+05   -3.84577e+06   -3.76425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.02160e+02    4.82854e+01    5.08004e-06

           Step           Time
       17205000    34410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36058e+03    2.53399e+04    1.76102e+04    1.69910e+03   -4.34654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09828e+03    1.50211e+05    8.02449e+05   -4.44466e+04   -5.77968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22830e+04   -4.78143e+06    9.33926e+05   -3.84750e+06   -3.76420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12079e+02   -2.01779e+02    4.22341e+01    5.06179e-06

           Step           Time
       17210000    34420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83644e+03    2.56607e+04    1.75247e+04    1.66356e+03   -4.40734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21512e+03    1.51003e+05    7.98234e+05   -4.44327e+04   -5.77142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23321e+04   -4.77579e+06    9.36180e+05   -3.83961e+06   -3.76414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.01653e+02    4.13915e+01    5.10190e-06

           Step           Time
       17215000    34430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41648e+03    2.61821e+04    1.77577e+04    1.57218e+03   -4.23819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08716e+03    1.50413e+05    7.97574e+05   -4.44434e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21910e+04   -4.78024e+06    9.38048e+05   -3.84220e+06   -3.76418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01751e+02    8.09808e+00    5.14344e-06

Writing checkpoint, step 17216800 at Mon Mar 25 01:36:56 2024


           Step           Time
       17220000    34440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18146e+03    2.61750e+04    1.77733e+04    1.47341e+03   -4.39923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17182e+03    1.50271e+05    7.96695e+05   -4.44185e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20187e+04   -4.77750e+06    9.35868e+05   -3.84163e+06   -3.76416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.01525e+02    1.54459e+01    5.15708e-06

           Step           Time
       17225000    34450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47209e+03    2.62168e+04    1.77738e+04    1.58390e+03   -4.33089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23965e+03    1.51113e+05    7.96539e+05   -4.44475e+04   -5.77232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20791e+04   -4.77808e+06    9.35602e+05   -3.84248e+06   -3.76407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.01787e+02    1.36988e+01    5.06510e-06

           Step           Time
       17230000    34460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44507e+03    2.62335e+04    1.76892e+04    1.62551e+03   -4.42100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15760e+03    1.50709e+05    7.98235e+05   -4.43704e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24175e+04   -4.77428e+06    9.33868e+05   -3.84042e+06   -3.76402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.01089e+02    4.43559e+00    5.14068e-06

           Step           Time
       17235000    34470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93488e+03    2.62670e+04    1.76648e+04    1.72100e+03   -4.37330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20200e+03    1.50470e+05    7.97593e+05   -4.44143e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20285e+04   -4.77559e+06    9.38533e+05   -3.83706e+06   -3.76400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.01487e+02   -5.37691e+00    5.03999e-06

           Step           Time
       17240000    34480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74064e+03    2.64889e+04    1.77357e+04    1.63234e+03   -4.43006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07331e+03    1.50263e+05    7.92963e+05   -4.43969e+04   -5.76558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22475e+04   -4.77526e+06    9.39448e+05   -3.83581e+06   -3.76396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13925e+02   -2.01329e+02   -4.48987e+01    5.15627e-06

           Step           Time
       17245000    34490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68358e+03    2.60584e+04    1.76822e+04    1.56271e+03   -4.29440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06138e+03    1.50512e+05    7.98874e+05   -4.44291e+04   -5.77439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16726e+04   -4.77900e+06    9.37085e+05   -3.84192e+06   -3.76395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.01621e+02    9.80241e+00    5.02937e-06

           Step           Time
       17250000    34500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40868e+03    2.60906e+04    1.74750e+04    1.65146e+03   -4.27289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09656e+03    1.50476e+05    7.98660e+05   -4.44173e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21505e+04   -4.78212e+06    9.34793e+05   -3.84733e+06   -3.76398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.01514e+02   -1.79563e+01    5.07718e-06

           Step           Time
       17255000    34510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51030e+03    2.60688e+04    1.78076e+04    1.62976e+03   -4.35363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03633e+03    1.50518e+05    7.95882e+05   -4.44417e+04   -5.77046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19540e+04   -4.77785e+06    9.34818e+05   -3.84303e+06   -3.76392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.01735e+02   -1.42477e+01    5.04931e-06

           Step           Time
       17260000    34520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62528e+03    2.58597e+04    1.76790e+04    1.63953e+03   -4.27284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86358e+03    1.51450e+05    7.96585e+05   -4.44310e+04   -5.77064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21318e+04   -4.77651e+06    9.38889e+05   -3.83762e+06   -3.76395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13738e+02   -2.01639e+02   -1.29904e+01    5.01005e-06

           Step           Time
       17265000    34530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36565e+03    2.60656e+04    1.77166e+04    1.63789e+03   -4.32529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12896e+03    1.51032e+05    7.96887e+05   -4.43721e+04   -5.77264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21726e+04   -4.77833e+06    9.36865e+05   -3.84146e+06   -3.76385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.01104e+02   -3.99709e+01    5.20006e-06

           Step           Time
       17270000    34540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47377e+03    2.55913e+04    1.75776e+04    1.59626e+03   -4.33650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23511e+03    1.51250e+05    8.01281e+05   -4.44259e+04   -5.77927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20683e+04   -4.78096e+06    9.37276e+05   -3.84368e+06   -3.76386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.01592e+02    3.04877e+01    5.16795e-06

           Step           Time
       17275000    34550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50516e+03    2.59526e+04    1.76642e+04    1.63138e+03   -4.40166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11831e+03    1.50293e+05    7.96807e+05   -4.43901e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21111e+04   -4.77747e+06    9.39153e+05   -3.83831e+06   -3.76385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13826e+02   -2.01268e+02   -1.53371e+01    5.09480e-06

           Step           Time
       17280000    34560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38091e+03    2.60716e+04    1.76783e+04    1.62101e+03   -4.31188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12433e+03    1.50904e+05    7.98455e+05   -4.44209e+04   -5.77519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20959e+04   -4.77960e+06    9.35080e+05   -3.84452e+06   -3.76379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.01546e+02    2.14959e+01    5.25584e-06

           Step           Time
       17285000    34570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56174e+03    2.58461e+04    1.75262e+04    1.60685e+03   -4.27836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23874e+03    1.50621e+05    7.97130e+05   -4.43741e+04   -5.77297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19916e+04   -4.77910e+06    9.36722e+05   -3.84238e+06   -3.76380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01123e+02   -2.85174e+01    5.18522e-06

           Step           Time
       17290000    34580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38946e+03    2.55560e+04    1.75993e+04    1.59893e+03   -4.27046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27008e+03    1.50865e+05    7.95763e+05   -4.44668e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21007e+04   -4.77583e+06    9.38268e+05   -3.83756e+06   -3.76382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.01963e+02    1.82462e+01    5.17032e-06

           Step           Time
       17295000    34590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27708e+03    2.59119e+04    1.76861e+04    1.64692e+03   -4.34988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16768e+03    1.51291e+05    7.97654e+05   -4.44606e+04   -5.77640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23691e+04   -4.78120e+06    9.35467e+05   -3.84574e+06   -3.76370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.01906e+02    1.23508e+01    5.11443e-06

           Step           Time
       17300000    34600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65924e+03    2.63808e+04    1.77458e+04    1.58617e+03   -4.37066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10965e+03    1.50365e+05    7.98379e+05   -4.43850e+04   -5.77669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24181e+04   -4.78080e+06    9.38496e+05   -3.84230e+06   -3.76367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.01221e+02   -1.87379e+01    5.13848e-06

           Step           Time
       17305000    34610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20397e+03    2.64815e+04    1.76264e+04    1.65226e+03   -4.40240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09684e+03    1.51166e+05    7.99454e+05   -4.44920e+04   -5.77177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21468e+04   -4.77484e+06    9.35238e+05   -3.83960e+06   -3.76364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.02192e+02    8.80959e+01    5.17437e-06

           Step           Time
       17310000    34620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64785e+03    2.55631e+04    1.78707e+04    1.61117e+03   -4.34539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19834e+03    1.50872e+05    7.99070e+05   -4.43274e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23627e+04   -4.77556e+06    9.34701e+05   -3.84086e+06   -3.76362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.00700e+02    1.88997e+00    5.25974e-06

           Step           Time
       17315000    34630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24076e+03    2.57781e+04    1.76570e+04    1.52150e+03   -4.45180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12944e+03    1.51697e+05    7.97468e+05   -4.43922e+04   -5.77348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24587e+04   -4.77838e+06    9.36614e+05   -3.84176e+06   -3.76365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.01287e+02    3.71291e+00    5.19308e-06

           Step           Time
       17320000    34640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40366e+03    2.58605e+04    1.76445e+04    1.58340e+03   -4.38624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14928e+03    1.50927e+05    8.01988e+05   -4.44291e+04   -5.77593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22576e+04   -4.77693e+06    9.35479e+05   -3.84145e+06   -3.76361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01621e+02    1.05229e+02    5.22472e-06

           Step           Time
       17325000    34650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42999e+03    2.52685e+04    1.78197e+04    1.58436e+03   -4.26475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11857e+03    1.51259e+05    7.99762e+05   -4.43631e+04   -5.77896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19728e+04   -4.78237e+06    9.36342e+05   -3.84603e+06   -3.76361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.01023e+02   -1.56798e+00    5.12013e-06

           Step           Time
       17330000    34660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45542e+03    2.60582e+04    1.75382e+04    1.57252e+03   -4.41060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09106e+03    1.50805e+05    7.97622e+05   -4.44080e+04   -5.77252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20536e+04   -4.77814e+06    9.35243e+05   -3.84290e+06   -3.76359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.01430e+02    1.34109e-01    5.07646e-06

           Step           Time
       17335000    34670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25684e+03    2.59540e+04    1.79393e+04    1.66028e+03   -4.42220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22201e+03    1.50819e+05    7.96780e+05   -4.44048e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23586e+04   -4.77542e+06    9.37239e+05   -3.83818e+06   -3.76355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.01401e+02    2.14335e+01    5.06898e-06

           Step           Time
       17340000    34680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41971e+03    2.56976e+04    1.76360e+04    1.61041e+03   -4.34006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01602e+03    1.50750e+05    7.99256e+05   -4.43996e+04   -5.77332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24436e+04   -4.77723e+06    9.35615e+05   -3.84162e+06   -3.76359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.01353e+02    5.77477e+01    5.15869e-06

           Step           Time
       17345000    34690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74434e+03    2.58184e+04    1.79159e+04    1.65261e+03   -4.41601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09708e+03    1.51001e+05    7.95882e+05   -4.44038e+04   -5.76598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17678e+04   -4.77292e+06    9.38927e+05   -3.83399e+06   -3.76353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.01391e+02   -7.00961e+00    5.11788e-06

           Step           Time
       17350000    34700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42361e+03    2.62645e+04    1.77267e+04    1.62397e+03   -4.41865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12292e+03    1.50788e+05    7.97468e+05   -4.43784e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22289e+04   -4.77448e+06    9.34961e+05   -3.83952e+06   -3.76346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.01162e+02    1.21667e+01    5.17373e-06

           Step           Time
       17355000    34710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50118e+03    2.59366e+04    1.78318e+04    1.61112e+03   -4.35246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11981e+03    1.50450e+05    7.95947e+05   -4.43904e+04   -5.76941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21669e+04   -4.77659e+06    9.36479e+05   -3.84011e+06   -3.76336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01270e+02   -2.72640e+01    5.20541e-06

           Step           Time
       17360000    34720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46852e+03    2.62143e+04    1.75403e+04    1.57870e+03   -4.25448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09549e+03    1.50902e+05    7.92024e+05   -4.43736e+04   -5.76620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19010e+04   -4.77710e+06    9.37616e+05   -3.83948e+06   -3.76345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.01119e+02   -6.01681e+01    5.16826e-06

           Step           Time
       17365000    34730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39224e+03    2.62621e+04    1.77253e+04    1.62091e+03   -4.42965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07386e+03    1.51350e+05    7.96823e+05   -4.44036e+04   -5.77293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18179e+04   -4.77870e+06    9.34844e+05   -3.84385e+06   -3.76341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.01389e+02   -1.04820e+01    5.13415e-06

           Step           Time
       17370000    34740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47341e+03    2.58824e+04    1.77217e+04    1.64360e+03   -4.33071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05327e+03    1.51098e+05    7.94747e+05   -4.44160e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19919e+04   -4.77983e+06    9.36061e+05   -3.84376e+06   -3.76333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.01502e+02   -4.90650e+01    5.09797e-06

           Step           Time
       17375000    34750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33031e+03    2.59447e+04    1.74883e+04    1.59330e+03   -4.35541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13768e+03    1.51125e+05    7.99602e+05   -4.44341e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24184e+04   -4.77637e+06    9.33029e+05   -3.84334e+06   -3.76339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11780e+02   -2.01666e+02    3.07764e+01    5.02076e-06

           Step           Time
       17380000    34760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22745e+03    2.56591e+04    1.75359e+04    1.60235e+03   -4.40806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24794e+03    1.51062e+05    7.97916e+05   -4.43311e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25135e+04   -4.77521e+06    9.39602e+05   -3.83561e+06   -3.76336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13976e+02   -2.00734e+02    2.21928e+01    5.11639e-06

           Step           Time
       17385000    34770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04290e+03    2.62131e+04    1.78017e+04    1.58884e+03   -4.43037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21392e+03    1.51231e+05    7.95090e+05   -4.44094e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24167e+04   -4.77801e+06    9.39033e+05   -3.83897e+06   -3.76331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.01442e+02   -1.34067e+01    5.08460e-06

           Step           Time
       17390000    34780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55443e+03    2.57753e+04    1.75522e+04    1.55956e+03   -4.37546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03086e+03    1.50743e+05    7.95064e+05   -4.43664e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21154e+04   -4.77882e+06    9.36454e+05   -3.84237e+06   -3.76332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.01053e+02   -6.45346e+01    5.23407e-06

           Step           Time
       17395000    34790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68335e+03    2.61474e+04    1.76194e+04    1.65177e+03   -4.36991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11604e+03    1.50957e+05    7.95753e+05   -4.43908e+04   -5.76868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21856e+04   -4.77533e+06    9.40692e+05   -3.83464e+06   -3.76330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14340e+02   -2.01274e+02    1.13225e+01    5.23782e-06

           Step           Time
       17400000    34800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54008e+03    2.58667e+04    1.76384e+04    1.59528e+03   -4.32516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24367e+03    1.51110e+05    7.94201e+05   -4.43507e+04   -5.76778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21760e+04   -4.77608e+06    9.39504e+05   -3.83658e+06   -3.76327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.00911e+02   -3.88983e+01    5.26649e-06

           Step           Time
       17405000    34810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32521e+03    2.57806e+04    1.78502e+04    1.65005e+03   -4.41737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18651e+03    1.51177e+05    7.95509e+05   -4.44246e+04   -5.76917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21426e+04   -4.77639e+06    9.34522e+05   -3.84187e+06   -3.76327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.01581e+02    1.15952e+01    5.13206e-06

           Step           Time
       17410000    34820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86972e+03    2.59433e+04    1.73746e+04    1.55205e+03   -4.36690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04746e+03    1.50820e+05    7.97333e+05   -4.44481e+04   -5.77543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23141e+04   -4.78099e+06    9.36460e+05   -3.84453e+06   -3.76317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.01793e+02   -3.02414e+01    5.03230e-06

           Step           Time
       17415000    34830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45697e+03    2.61754e+04    1.77392e+04    1.55658e+03   -4.29438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10353e+03    1.50863e+05    8.01614e+05   -4.44770e+04   -5.77505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20695e+04   -4.77624e+06    9.36323e+05   -3.83992e+06   -3.76315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.02055e+02    8.29463e+01    5.14198e-06

           Step           Time
       17420000    34840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54906e+03    2.59484e+04    1.76040e+04    1.64381e+03   -4.17357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16452e+03    1.50120e+05    7.99001e+05   -4.44435e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22754e+04   -4.77526e+06    9.37576e+05   -3.83769e+06   -3.76315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.01751e+02    5.74143e+01    5.20920e-06

           Step           Time
       17425000    34850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64661e+03    2.60888e+04    1.76970e+04    1.56437e+03   -4.34679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97241e+03    1.50544e+05    7.97786e+05   -4.43124e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22940e+04   -4.77526e+06    9.37040e+05   -3.83822e+06   -3.76311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.00564e+02   -4.27418e+01    5.13661e-06

Writing checkpoint, step 17426100 at Mon Mar 25 01:51:56 2024


           Step           Time
       17430000    34860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26105e+03    2.61400e+04    1.76993e+04    1.61972e+03   -4.28684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27862e+03    1.50625e+05    7.96905e+05   -4.44031e+04   -5.76719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21208e+04   -4.77323e+06    9.33162e+05   -3.84007e+06   -3.76309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11824e+02   -2.01385e+02    3.29132e+01    4.99414e-06

           Step           Time
       17435000    34870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51863e+03    2.58334e+04    1.75950e+04    1.65861e+03   -4.39350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16944e+03    1.50488e+05    8.01440e+05   -4.44439e+04   -5.78022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22359e+04   -4.78212e+06    9.39480e+05   -3.84264e+06   -3.76315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13935e+02   -2.01755e+02    5.81852e+01    5.20485e-06

           Step           Time
       17440000    34880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20080e+03    2.60270e+04    1.76593e+04    1.58191e+03   -4.31438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08984e+03    1.51010e+05    7.96064e+05   -4.43987e+04   -5.76983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22813e+04   -4.77663e+06    9.38525e+05   -3.83810e+06   -3.76314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.01345e+02   -1.20704e+01    5.18091e-06

           Step           Time
       17445000    34890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56394e+03    2.62315e+04    1.77315e+04    1.61673e+03   -4.36420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05987e+03    1.50862e+05    7.93430e+05   -4.43894e+04   -5.76784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23887e+04   -4.77671e+06    9.39161e+05   -3.83755e+06   -3.76309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.01261e+02   -5.32302e+01    5.08913e-06

           Step           Time
       17450000    34900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29410e+03    2.58064e+04    1.76945e+04    1.75284e+03   -4.46516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10908e+03    1.50747e+05    7.96244e+05   -4.44266e+04   -5.76832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25927e+04   -4.77498e+06    9.34940e+05   -3.84003e+06   -3.76301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.01599e+02    2.35459e+01    5.06018e-06

           Step           Time
       17455000    34910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60397e+03    2.57053e+04    1.73998e+04    1.57925e+03   -4.42373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13736e+03    1.50893e+05    7.94972e+05   -4.43238e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20076e+04   -4.77948e+06    9.38694e+05   -3.84078e+06   -3.76306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.00668e+02   -5.42599e+01    4.99681e-06

           Step           Time
       17460000    34920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67379e+03    2.64400e+04    1.79334e+04    1.56658e+03   -4.34698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13059e+03    1.50333e+05    7.95602e+05   -4.44331e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21751e+04   -4.77682e+06    9.38118e+05   -3.83871e+06   -3.76293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.01657e+02    2.18369e+00    5.14500e-06

           Step           Time
       17465000    34930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44776e+03    2.61346e+04    1.76894e+04    1.70270e+03   -4.37589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03554e+03    1.50270e+05    7.95087e+05   -4.44254e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22206e+04   -4.77713e+06    9.38570e+05   -3.83856e+06   -3.76295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.01588e+02   -1.42322e+01    5.11191e-06

           Step           Time
       17470000    34940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21128e+03    2.59534e+04    1.77433e+04    1.54216e+03   -4.30424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21927e+03    1.51434e+05    7.96383e+05   -4.43938e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24913e+04   -4.77674e+06    9.34535e+05   -3.84220e+06   -3.76286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.01301e+02   -2.74832e+00    5.06652e-06

           Step           Time
       17475000    34950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60488e+03    2.56777e+04    1.79490e+04    1.57263e+03   -4.40851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10585e+03    1.50834e+05    7.95733e+05   -4.43942e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22320e+04   -4.77574e+06    9.37271e+05   -3.83847e+06   -3.76289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.01305e+02   -3.09397e+01    5.12758e-06

           Step           Time
       17480000    34960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31673e+03    2.57913e+04    1.76365e+04    1.54581e+03   -4.49285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17659e+03    1.50927e+05    7.99570e+05   -4.43776e+04   -5.77241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20170e+04   -4.77630e+06    9.36420e+05   -3.83988e+06   -3.76286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.01154e+02    6.69435e+01    5.12679e-06

           Step           Time
       17485000    34970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65730e+03    2.57197e+04    1.77155e+04    1.56505e+03   -4.40750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11122e+03    1.51074e+05    7.98454e+05   -4.44051e+04   -5.77469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24945e+04   -4.77871e+06    9.37759e+05   -3.84095e+06   -3.76286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.01403e+02    1.03843e+01    5.07648e-06

           Step           Time
       17490000    34980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23533e+03    2.63730e+04    1.76884e+04    1.55523e+03   -4.27309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16522e+03    1.51215e+05    7.95775e+05   -4.44241e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22797e+04   -4.77490e+06    9.37066e+05   -3.83783e+06   -3.76282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.01576e+02   -6.84622e+00    5.08853e-06

           Step           Time
       17495000    34990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49029e+03    2.62655e+04    1.77942e+04    1.67723e+03   -4.29172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08401e+03    1.51261e+05    7.95830e+05   -4.44289e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21997e+04   -4.77523e+06    9.38184e+05   -3.83704e+06   -3.76285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.01619e+02   -5.02527e+00    5.00823e-06

           Step           Time
       17500000    35000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54233e+03    2.64495e+04    1.79110e+04    1.64082e+03   -4.36953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13864e+03    1.50756e+05    7.93542e+05   -4.44777e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22924e+04   -4.77676e+06    9.36778e+05   -3.83999e+06   -3.76280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.02062e+02   -1.16668e+01    4.97266e-06

           Step           Time
       17505000    35010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54241e+03    2.60673e+04    1.77427e+04    1.52104e+03   -4.42534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19924e+03    1.50715e+05    7.95804e+05   -4.44085e+04   -5.76579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21688e+04   -4.77287e+06    9.37190e+05   -3.83568e+06   -3.76282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.01434e+02    2.27712e+01    5.01210e-06

           Step           Time
       17510000    35020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44696e+03    2.60834e+04    1.75307e+04    1.58085e+03   -4.39795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10795e+03    1.50908e+05    7.94559e+05   -4.44313e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20308e+04   -4.77838e+06    9.37335e+05   -3.84104e+06   -3.76274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.01641e+02   -1.96284e+01    5.12102e-06

           Step           Time
       17515000    35030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62740e+03    2.60312e+04    1.77265e+04    1.59793e+03   -4.37595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12144e+03    1.50551e+05    7.92488e+05   -4.43789e+04   -5.76422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22017e+04   -4.77463e+06    9.37165e+05   -3.83747e+06   -3.76284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.01167e+02   -5.27174e+01    5.08065e-06

           Step           Time
       17520000    35040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35191e+03    2.57095e+04    1.76633e+04    1.50368e+03   -4.27451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18459e+03    1.51105e+05    7.93622e+05   -4.44030e+04   -5.76725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24011e+04   -4.77639e+06    9.36888e+05   -3.83950e+06   -3.76279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.01385e+02   -6.60930e+00    5.10783e-06

           Step           Time
       17525000    35050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54012e+03    2.60363e+04    1.79205e+04    1.58690e+03   -4.35124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10470e+03    1.50304e+05    7.93424e+05   -4.43801e+04   -5.76627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17172e+04   -4.77637e+06    9.34522e+05   -3.84184e+06   -3.76278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.01177e+02   -7.56251e+01    4.95044e-06

           Step           Time
       17530000    35060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31353e+03    2.57616e+04    1.78029e+04    1.59358e+03   -4.46285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26346e+03    1.50895e+05    7.98199e+05   -4.44493e+04   -5.77474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21782e+04   -4.77964e+06    9.37328e+05   -3.84232e+06   -3.76268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.01804e+02    4.67966e+01    5.08527e-06

           Step           Time
       17535000    35070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48935e+03    2.65542e+04    1.78430e+04    1.56062e+03   -4.30802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05117e+03    1.50706e+05    7.97725e+05   -4.44404e+04   -5.77012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22039e+04   -4.77474e+06    9.38642e+05   -3.83609e+06   -3.76267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.01723e+02    5.02855e+01    4.93572e-06

           Step           Time
       17540000    35080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28003e+03    2.61735e+04    1.77927e+04    1.60498e+03   -4.30724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08089e+03    1.51061e+05    7.94523e+05   -4.44421e+04   -5.77214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22654e+04   -4.78011e+06    9.41028e+05   -3.83908e+06   -3.76264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14452e+02   -2.01739e+02   -1.95201e+01    5.02195e-06

           Step           Time
       17545000    35090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43568e+03    2.62170e+04    1.76688e+04    1.64454e+03   -4.51434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20370e+03    1.50691e+05    7.99660e+05   -4.43725e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23563e+04   -4.77485e+06    9.36147e+05   -3.83870e+06   -3.76256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.01108e+02    3.94027e+01    5.13020e-06

           Step           Time
       17550000    35100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72491e+03    2.64418e+04    1.77058e+04    1.50142e+03   -4.40979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03313e+03    1.50374e+05    7.94764e+05   -4.44405e+04   -5.76580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23828e+04   -4.77372e+06    9.36453e+05   -3.83727e+06   -3.76251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.01724e+02   -5.58800e+00    4.97782e-06

           Step           Time
       17555000    35110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68421e+03    2.63477e+04    1.77263e+04    1.60710e+03   -4.45525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16884e+03    1.50500e+05    7.97219e+05   -4.43577e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21183e+04   -4.77504e+06    9.38210e+05   -3.83683e+06   -3.76254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.00975e+02    1.29947e+01    5.12367e-06

           Step           Time
       17560000    35120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57873e+03    2.61005e+04    1.77550e+04    1.68552e+03   -4.39325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97245e+03    1.50941e+05    7.99781e+05   -4.44130e+04   -5.77682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20179e+04   -4.77980e+06    9.37883e+05   -3.84192e+06   -3.76254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.01475e+02    7.33197e+00    4.99775e-06

           Step           Time
       17565000    35130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29657e+03    2.60428e+04    1.75781e+04    1.65798e+03   -4.34527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24943e+03    1.51032e+05    7.97664e+05   -4.44553e+04   -5.77638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21248e+04   -4.78153e+06    9.36110e+05   -3.84542e+06   -3.76247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.01859e+02    2.12850e+01    5.11955e-06

           Step           Time
       17570000    35140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27601e+03    2.60100e+04    1.77850e+04    1.63679e+03   -4.27011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32604e+03    1.51615e+05    7.96354e+05   -4.44637e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19817e+04   -4.77468e+06    9.35700e+05   -3.83898e+06   -3.76241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.01935e+02    4.56518e+01    4.97074e-06

           Step           Time
       17575000    35150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49102e+03    2.59666e+04    1.76951e+04    1.59903e+03   -4.38771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92331e+03    1.50818e+05    7.99787e+05   -4.44199e+04   -5.77840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21813e+04   -4.78175e+06    9.34203e+05   -3.84755e+06   -3.76242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.01537e+02   -1.42428e+01    5.05085e-06

           Step           Time
       17580000    35160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67305e+03    2.60749e+04    1.76603e+04    1.58932e+03   -4.36302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09846e+03    1.50573e+05    7.96454e+05   -4.43898e+04   -5.76698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23799e+04   -4.77323e+06    9.37974e+05   -3.83525e+06   -3.76241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.01265e+02   -2.10213e+00    5.23858e-06

           Step           Time
       17585000    35170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42461e+03    2.61232e+04    1.77697e+04    1.55431e+03   -4.35746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17508e+03    1.50722e+05    7.94839e+05   -4.43984e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21800e+04   -4.77605e+06    9.34808e+05   -3.84124e+06   -3.76240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.01342e+02   -1.91728e+01    5.00742e-06

           Step           Time
       17590000    35180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53209e+03    2.58873e+04    1.75063e+04    1.58364e+03   -4.31270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04575e+03    1.50839e+05    7.96287e+05   -4.43964e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22306e+04   -4.78003e+06    9.36893e+05   -3.84314e+06   -3.76239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.01325e+02   -2.26293e+01    5.15018e-06

           Step           Time
       17595000    35190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51158e+03    2.60903e+04    1.79238e+04    1.61296e+03   -4.43190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13666e+03    1.51058e+05    7.91838e+05   -4.43269e+04   -5.76508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23194e+04   -4.77535e+06    9.37885e+05   -3.83747e+06   -3.76230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.00695e+02   -1.06005e+02    5.01086e-06

           Step           Time
       17600000    35200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43553e+03    2.56577e+04    1.76539e+04    1.61967e+03   -4.34644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20564e+03    1.50372e+05    8.01041e+05   -4.43989e+04   -5.77645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22992e+04   -4.77892e+06    9.35942e+05   -3.84297e+06   -3.76233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01347e+02    4.90566e+01    5.17470e-06

           Step           Time
       17605000    35210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55711e+03    2.59603e+04    1.78904e+04    1.49380e+03   -4.24627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03418e+03    1.50809e+05    7.97441e+05   -4.44108e+04   -5.77514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22742e+04   -4.78034e+06    9.34234e+05   -3.84611e+06   -3.76225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.01455e+02   -5.12314e+00    5.06812e-06

           Step           Time
       17610000    35220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81062e+03    2.59297e+04    1.75797e+04    1.64230e+03   -4.31143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23615e+03    1.50906e+05    7.98862e+05   -4.44696e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23073e+04   -4.77672e+06    9.35687e+05   -3.84103e+06   -3.76221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.01988e+02    4.46388e+01    5.13121e-06

           Step           Time
       17615000    35230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60118e+03    2.57674e+04    1.75900e+04    1.62405e+03   -4.37613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17239e+03    1.50594e+05    8.00937e+05   -4.43917e+04   -5.77583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24150e+04   -4.77790e+06    9.34733e+05   -3.84316e+06   -3.76218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.01282e+02    5.30424e+01    5.21870e-06

           Step           Time
       17620000    35240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62969e+03    2.63704e+04    1.77395e+04    1.63976e+03   -4.39148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26940e+03    1.50497e+05    7.93496e+05   -4.43964e+04   -5.76634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24081e+04   -4.77508e+06    9.37373e+05   -3.83771e+06   -3.76214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01325e+02   -3.20815e+01    5.14587e-06

           Step           Time
       17625000    35250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67000e+03    2.57081e+04    1.78365e+04    1.62253e+03   -4.32277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23268e+03    1.50057e+05    7.92760e+05   -4.42937e+04   -5.76139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20913e+04   -4.77203e+06    9.37546e+05   -3.83448e+06   -3.76217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.00395e+02   -6.94626e+01    5.04338e-06

Writing checkpoint, step 17625400 at Mon Mar 25 02:06:56 2024


           Step           Time
       17630000    35260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53751e+03    2.62083e+04    1.78103e+04    1.56916e+03   -4.40589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05523e+03    1.50869e+05    7.98508e+05   -4.43412e+04   -5.76899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26348e+04   -4.77254e+06    9.39256e+05   -3.83329e+06   -3.76217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.00825e+02    4.31841e+01    5.12848e-06

           Step           Time
       17635000    35270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26468e+03    2.60903e+04    1.74748e+04    1.53820e+03   -4.35887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07131e+03    1.50836e+05    7.93896e+05   -4.44486e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17751e+04   -4.77909e+06    9.35318e+05   -3.84377e+06   -3.76211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.01798e+02   -6.07228e+01    5.08001e-06

           Step           Time
       17640000    35280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56918e+03    2.61437e+04    1.76076e+04    1.59293e+03   -4.38399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04505e+03    1.51325e+05    7.98511e+05   -4.43539e+04   -5.77458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23080e+04   -4.77822e+06    9.35678e+05   -3.84254e+06   -3.76210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.00940e+02   -7.06239e+00    5.18652e-06

           Step           Time
       17645000    35290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68665e+03    2.60681e+04    1.76579e+04    1.68760e+03   -4.36321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93741e+03    1.50948e+05    7.95088e+05   -4.44364e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21576e+04   -4.77554e+06    9.38443e+05   -3.83710e+06   -3.76205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.01688e+02    3.78674e+00    5.10193e-06

           Step           Time
       17650000    35300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51900e+03    2.64251e+04    1.77179e+04    1.68031e+03   -4.37965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29739e+03    1.50447e+05    8.01485e+05   -4.44163e+04   -5.77751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23733e+04   -4.77836e+06    9.34915e+05   -3.84345e+06   -3.76196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.01505e+02    5.96859e+01    5.07161e-06

           Step           Time
       17655000    35310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47722e+03    2.62588e+04    1.77592e+04    1.59350e+03   -4.51252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98829e+03    1.49993e+05    7.95606e+05   -4.43842e+04   -5.76936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20391e+04   -4.77754e+06    9.37224e+05   -3.84032e+06   -3.76203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.01214e+02   -7.65675e+00    5.06212e-06

           Step           Time
       17660000    35320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81607e+03    2.63388e+04    1.78071e+04    1.55973e+03   -4.41823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10891e+03    1.51006e+05    8.02215e+05   -4.44504e+04   -5.77648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19936e+04   -4.77650e+06    9.37907e+05   -3.83859e+06   -3.76196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.01814e+02    8.01517e+01    5.10388e-06

           Step           Time
       17665000    35330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48093e+03    2.58166e+04    1.78230e+04    1.62162e+03   -4.34356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97650e+03    1.50542e+05    7.96794e+05   -4.44395e+04   -5.77468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22945e+04   -4.78111e+06    9.40771e+05   -3.84034e+06   -3.76201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14367e+02   -2.01715e+02   -1.55262e+01    5.17380e-06

           Step           Time
       17670000    35340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56123e+03    2.61390e+04    1.77118e+04    1.65726e+03   -4.23039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19153e+03    1.50129e+05    7.95689e+05   -4.43623e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20378e+04   -4.77874e+06    9.39424e+05   -3.83931e+06   -3.76198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13917e+02   -2.01016e+02   -3.91814e+01    5.08753e-06

           Step           Time
       17675000    35350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43581e+03    2.61356e+04    1.77867e+04    1.52178e+03   -4.39623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24409e+03    1.50260e+05    7.95571e+05   -4.43443e+04   -5.77219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19107e+04   -4.78007e+06    9.35487e+05   -3.84458e+06   -3.76192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.00853e+02   -2.35323e+01    5.09406e-06

           Step           Time
       17680000    35360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29879e+03    2.58086e+04    1.79042e+04    1.54497e+03   -4.45324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07432e+03    1.50613e+05    7.98411e+05   -4.43930e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20012e+04   -4.77636e+06    9.36374e+05   -3.83998e+06   -3.76191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01294e+02    3.96187e+01    5.15908e-06

           Step           Time
       17685000    35370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42741e+03    2.58454e+04    1.76952e+04    1.54312e+03   -4.40178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20747e+03    1.50623e+05    7.99286e+05   -4.44364e+04   -5.77583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18971e+04   -4.78014e+06    9.34757e+05   -3.84538e+06   -3.76186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01687e+02    3.97089e+01    5.14295e-06

           Step           Time
       17690000    35380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09361e+03    2.58308e+04    1.77622e+04    1.53994e+03   -4.22303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25252e+03    1.50970e+05    7.93332e+05   -4.43651e+04   -5.76567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24364e+04   -4.77504e+06    9.34576e+05   -3.84047e+06   -3.76187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.01041e+02   -4.14660e+01    5.13823e-06

           Step           Time
       17695000    35390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43051e+03    2.59871e+04    1.77486e+04    1.64093e+03   -4.31255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18776e+03    1.50674e+05    7.91941e+05   -4.43599e+04   -5.76334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23655e+04   -4.77404e+06    9.38053e+05   -3.83598e+06   -3.76188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.00994e+02   -5.51654e+01    5.08225e-06

           Step           Time
       17700000    35400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35743e+03    2.63767e+04    1.76864e+04    1.60183e+03   -4.41606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23664e+03    1.51027e+05    7.99448e+05   -4.44463e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21568e+04   -4.77729e+06    9.37492e+05   -3.83980e+06   -3.76179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.01777e+02    8.63115e+01    5.14960e-06

           Step           Time
       17705000    35410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83453e+03    2.57116e+04    1.79084e+04    1.63423e+03   -4.33365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28757e+03    1.50006e+05    7.98139e+05   -4.43653e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21665e+04   -4.77534e+06    9.38731e+05   -3.83661e+06   -3.76189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.01043e+02    1.48130e+01    5.09782e-06

           Step           Time
       17710000    35420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51009e+03    2.61189e+04    1.76379e+04    1.51377e+03   -4.22739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08430e+03    1.50532e+05    7.92855e+05   -4.43607e+04   -5.76514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23294e+04   -4.77514e+06    9.39155e+05   -3.83599e+06   -3.76184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.01002e+02   -6.13211e+01    5.13102e-06

           Step           Time
       17715000    35430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36639e+03    2.62452e+04    1.78395e+04    1.73253e+03   -4.35929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16207e+03    1.50183e+05    7.96111e+05   -4.43684e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23039e+04   -4.77356e+06    9.39180e+05   -3.83438e+06   -3.76184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13835e+02   -2.01071e+02    4.54291e+01    5.06405e-06

           Step           Time
       17720000    35440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52860e+03    2.58291e+04    1.77863e+04    1.60505e+03   -4.29982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11056e+03    1.50947e+05    7.94550e+05   -4.43704e+04   -5.76612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20594e+04   -4.77437e+06    9.35340e+05   -3.83903e+06   -3.76171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.01089e+02   -2.72015e+01    5.10678e-06

           Step           Time
       17725000    35450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26294e+03    2.59892e+04    1.78244e+04    1.63489e+03   -4.39750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13114e+03    1.50802e+05    7.92742e+05   -4.43487e+04   -5.76335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20725e+04   -4.77364e+06    9.38088e+05   -3.83555e+06   -3.76177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.00892e+02   -5.59847e+01    5.19560e-06

           Step           Time
       17730000    35460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53376e+03    2.67405e+04    1.76599e+04    1.62396e+03   -4.33104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04884e+03    1.49671e+05    8.01696e+05   -4.43978e+04   -5.77462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21450e+04   -4.77623e+06    9.36676e+05   -3.83956e+06   -3.76163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.01338e+02    5.59234e+01    5.31162e-06

           Step           Time
       17735000    35470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33430e+03    2.61202e+04    1.76004e+04    1.66619e+03   -4.51211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13027e+03    1.51065e+05    7.95938e+05   -4.43965e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23330e+04   -4.77710e+06    9.42339e+05   -3.83476e+06   -3.76175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14891e+02   -2.01325e+02    5.77074e+00    5.11491e-06

           Step           Time
       17740000    35480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67118e+03    2.57971e+04    1.76534e+04    1.58302e+03   -4.29218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27373e+03    1.50703e+05    7.93310e+05   -4.43961e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22325e+04   -4.77673e+06    9.37322e+05   -3.83941e+06   -3.76166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.01322e+02   -4.87270e+01    5.11442e-06

           Step           Time
       17745000    35490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74738e+03    2.59362e+04    1.78748e+04    1.63760e+03   -4.39054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14615e+03    1.51313e+05    7.92713e+05   -4.44016e+04   -5.76486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22804e+04   -4.77400e+06    9.40616e+05   -3.83338e+06   -3.76164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14315e+02   -2.01371e+02   -6.11052e+01    5.13531e-06

           Step           Time
       17750000    35500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38683e+03    2.65264e+04    1.77458e+04    1.57121e+03   -4.40298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27499e+03    1.49858e+05    7.98020e+05   -4.44535e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22030e+04   -4.77913e+06    9.37630e+05   -3.84150e+06   -3.76162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.01842e+02    5.68535e+01    5.15840e-06

           Step           Time
       17755000    35510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48456e+03    2.59179e+04    1.76438e+04    1.63126e+03   -4.45301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20848e+03    1.50453e+05    8.00279e+05   -4.45073e+04   -5.77876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22180e+04   -4.78189e+06    9.34643e+05   -3.84725e+06   -3.76157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.02331e+02    6.30129e+01    4.99845e-06

           Step           Time
       17760000    35520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71850e+03    2.59946e+04    1.76199e+04    1.58646e+03   -4.51612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10003e+03    1.50033e+05    8.00146e+05   -4.44325e+04   -5.77248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22186e+04   -4.77601e+06    9.35692e+05   -3.84032e+06   -3.76155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.01652e+02    8.13615e+01    5.12402e-06

           Step           Time
       17765000    35530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64678e+03    2.62785e+04    1.78346e+04    1.60029e+03   -4.44940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15127e+03    1.50446e+05    7.99242e+05   -4.43910e+04   -5.77503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23042e+04   -4.77837e+06    9.35040e+05   -3.84333e+06   -3.76156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.01276e+02   -6.99644e+00    5.04889e-06

           Step           Time
       17770000    35540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53631e+03    2.62134e+04    1.78271e+04    1.61866e+03   -4.36386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04287e+03    1.49966e+05    7.93939e+05   -4.44039e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22554e+04   -4.77863e+06    9.37948e+05   -3.84068e+06   -3.76153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.01392e+02   -3.38875e+01    5.14514e-06

           Step           Time
       17775000    35550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59121e+03    2.63735e+04    1.77295e+04    1.63712e+03   -4.39846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18423e+03    1.50014e+05    7.93553e+05   -4.43815e+04   -5.76309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24608e+04   -4.77233e+06    9.37917e+05   -3.83441e+06   -3.76147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.01190e+02   -3.83486e+01    5.09439e-06

           Step           Time
       17780000    35560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40891e+03    2.64334e+04    1.76210e+04    1.51656e+03   -4.36136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11314e+03    1.49969e+05    7.98375e+05   -4.44491e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21047e+04   -4.77682e+06    9.37760e+05   -3.83906e+06   -3.76147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.01802e+02    4.36872e+01    5.10962e-06

           Step           Time
       17785000    35570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23649e+03    2.58248e+04    1.76354e+04    1.58470e+03   -4.54080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17816e+03    1.50537e+05    7.99463e+05   -4.44879e+04   -5.77464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21612e+04   -4.77905e+06    9.34869e+05   -3.84418e+06   -3.76147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.02154e+02    4.76737e+01    5.05085e-06

           Step           Time
       17790000    35580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54768e+03    2.59698e+04    1.76813e+04    1.63897e+03   -4.25700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03897e+03    1.50309e+05    7.95048e+05   -4.44247e+04   -5.76892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22609e+04   -4.77711e+06    9.36788e+05   -3.84032e+06   -3.76143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.01581e+02   -1.56683e+01    5.17279e-06

           Step           Time
       17795000    35590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47711e+03    2.62988e+04    1.75616e+04    1.63146e+03   -4.26993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11058e+03    1.50164e+05    7.98926e+05   -4.43867e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22933e+04   -4.77934e+06    9.36129e+05   -3.84321e+06   -3.76140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.01237e+02    1.89106e+01    4.95662e-06

           Step           Time
       17800000    35600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62138e+03    2.65364e+04    1.76822e+04    1.61828e+03   -4.35840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07259e+03    1.50177e+05    7.96321e+05   -4.44216e+04   -5.76707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21144e+04   -4.77371e+06    9.36632e+05   -3.83708e+06   -3.76135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.01553e+02    2.00141e+01    5.14283e-06

           Step           Time
       17805000    35610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07676e+03    2.59740e+04    1.77998e+04    1.59956e+03   -4.46060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16455e+03    1.50653e+05    7.95150e+05   -4.43041e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24702e+04   -4.77514e+06    9.35619e+05   -3.83952e+06   -3.76138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.00490e+02   -4.25791e+01    5.16370e-06

           Step           Time
       17810000    35620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56267e+03    2.64648e+04    1.75882e+04    1.65992e+03   -4.33730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12906e+03    1.50458e+05    7.94676e+05   -4.43967e+04   -5.76589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19870e+04   -4.77410e+06    9.35637e+05   -3.83846e+06   -3.76129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01328e+02   -8.67056e+00    5.17478e-06

           Step           Time
       17815000    35630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49225e+03    2.60047e+04    1.76325e+04    1.54179e+03   -4.32118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98593e+03    1.50220e+05    7.95336e+05   -4.44644e+04   -5.77215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19968e+04   -4.78072e+06    9.36128e+05   -3.84460e+06   -3.76129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01941e+02   -3.90449e+01    5.15553e-06

           Step           Time
       17820000    35640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26747e+03    2.58559e+04    1.77877e+04    1.50295e+03   -4.35058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03622e+03    1.50912e+05    7.97287e+05   -4.43452e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20875e+04   -4.77562e+06    9.35041e+05   -3.84058e+06   -3.76130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.00861e+02   -8.71335e+00    5.16507e-06

Writing checkpoint, step 17824900 at Mon Mar 25 02:21:56 2024


           Step           Time
       17825000    35650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21696e+03    2.60338e+04    1.78211e+04    1.66330e+03   -4.42741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17339e+03    1.50669e+05    8.00422e+05   -4.44579e+04   -5.77580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23475e+04   -4.77833e+06    9.34462e+05   -3.84387e+06   -3.76126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.01882e+02    9.44870e+01    5.15886e-06

           Step           Time
       17830000    35660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59415e+03    2.63580e+04    1.75773e+04    1.60029e+03   -4.47865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26073e+03    1.50360e+05    7.93417e+05   -4.43217e+04   -5.76666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20509e+04   -4.77625e+06    9.37890e+05   -3.83836e+06   -3.76121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.00649e+02   -5.14069e+01    5.05054e-06

           Step           Time
       17835000    35670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62735e+03    2.61784e+04    1.76224e+04    1.55596e+03   -4.45128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11268e+03    1.50940e+05    7.93469e+05   -4.44229e+04   -5.76369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19900e+04   -4.77307e+06    9.35595e+05   -3.83747e+06   -3.76114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.01564e+02   -3.94640e+00    5.05726e-06

           Step           Time
       17840000    35680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46166e+03    2.61528e+04    1.76388e+04    1.57246e+03   -4.44717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02995e+03    1.51085e+05    8.00492e+05   -4.43870e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25532e+04   -4.77292e+06    9.37320e+05   -3.83560e+06   -3.76120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.01239e+02    6.47875e+01    5.13437e-06

           Step           Time
       17845000    35690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44879e+03    2.65930e+04    1.75772e+04    1.58958e+03   -4.43454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02403e+03    1.50657e+05    7.95472e+05   -4.44729e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20264e+04   -4.77606e+06    9.38895e+05   -3.83717e+06   -3.76114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.02018e+02    3.10379e-01    5.01456e-06

           Step           Time
       17850000    35700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47043e+03    2.59500e+04    1.75647e+04    1.57070e+03   -4.36460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19922e+03    1.50304e+05    7.94392e+05   -4.43798e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18948e+04   -4.77737e+06    9.35975e+05   -3.84139e+06   -3.76117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.01174e+02   -4.45957e+01    5.20951e-06

           Step           Time
       17855000    35710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36231e+03    2.61229e+04    1.74777e+04    1.55993e+03   -4.43080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17729e+03    1.50155e+05    7.96631e+05   -4.44484e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20975e+04   -4.78205e+06    9.35719e+05   -3.84633e+06   -3.76107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.01796e+02   -1.13008e+01    4.91779e-06

           Step           Time
       17860000    35720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53607e+03    2.60093e+04    1.78491e+04    1.62568e+03   -4.51270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23529e+03    1.50506e+05    7.98174e+05   -4.44075e+04   -5.77558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23739e+04   -4.78019e+06    9.40485e+05   -3.83970e+06   -3.76115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14271e+02   -2.01425e+02    4.34641e+00    5.09241e-06

           Step           Time
       17865000    35730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36544e+03    2.55466e+04    1.75120e+04    1.61244e+03   -4.31102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93661e+03    1.50677e+05    7.97742e+05   -4.44512e+04   -5.77252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22100e+04   -4.77868e+06    9.36679e+05   -3.84200e+06   -3.76118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.01821e+02   -1.40706e+01    5.07837e-06

           Step           Time
       17870000    35740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52469e+03    2.55618e+04    1.76628e+04    1.67845e+03   -4.36101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03004e+03    1.50660e+05    7.92585e+05   -4.43984e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20480e+04   -4.77698e+06    9.37324e+05   -3.83965e+06   -3.76110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01342e+02   -8.61963e+01    5.14696e-06

           Step           Time
       17875000    35750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46902e+03    2.56589e+04    1.75697e+04    1.56686e+03   -4.39567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16362e+03    1.50584e+05    7.96315e+05   -4.44269e+04   -5.77221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21082e+04   -4.77960e+06    9.33890e+05   -3.84571e+06   -3.76106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.01601e+02   -3.13780e+01    5.13996e-06

           Step           Time
       17880000    35760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22140e+03    2.61172e+04    1.76977e+04    1.52730e+03   -4.42043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06823e+03    1.50698e+05    8.01800e+05   -4.44453e+04   -5.77932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19224e+04   -4.78113e+06    9.35436e+05   -3.84569e+06   -3.76108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.01768e+02    7.89093e+01    5.06654e-06

           Step           Time
       17885000    35770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53374e+03    2.61107e+04    1.77596e+04    1.57662e+03   -4.43783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20077e+03    1.50570e+05    7.98601e+05   -4.43939e+04   -5.77487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22842e+04   -4.77907e+06    9.35952e+05   -3.84312e+06   -3.76099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.01302e+02    3.20300e+01    5.01510e-06

           Step           Time
       17890000    35780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60198e+03    2.61288e+04    1.78106e+04    1.65140e+03   -4.52130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14042e+03    1.51018e+05    7.93780e+05   -4.44420e+04   -5.76638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21480e+04   -4.77507e+06    9.38508e+05   -3.83656e+06   -3.76098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.01738e+02   -2.77954e+01    5.11987e-06

           Step           Time
       17895000    35790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22568e+03    2.56956e+04    1.77802e+04    1.68685e+03   -4.38393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01339e+03    1.50806e+05    7.98420e+05   -4.44589e+04   -5.77507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21195e+04   -4.78016e+06    9.30085e+05   -3.85008e+06   -3.76097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10796e+02   -2.01891e+02    1.85522e+00    5.09624e-06

           Step           Time
       17900000    35800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39191e+03    2.64803e+04    1.78249e+04    1.56602e+03   -4.30293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20477e+03    1.50995e+05    8.00457e+05   -4.44971e+04   -5.77485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22713e+04   -4.77646e+06    9.37001e+05   -3.83946e+06   -3.76094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.02238e+02    8.92621e+01    5.11943e-06

           Step           Time
       17905000    35810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40221e+03    2.57009e+04    1.78198e+04    1.59302e+03   -4.42820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11543e+03    1.50992e+05    8.00443e+05   -4.44248e+04   -5.77526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22696e+04   -4.77777e+06    9.37798e+05   -3.83997e+06   -3.76098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.01582e+02    7.09806e+01    4.96062e-06

           Step           Time
       17910000    35820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55482e+03    2.57993e+04    1.75784e+04    1.63654e+03   -4.46757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02536e+03    1.50880e+05    7.98265e+05   -4.44762e+04   -5.77327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24357e+04   -4.77803e+06    9.34879e+05   -3.84316e+06   -3.76090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.02048e+02    3.84235e+01    5.16184e-06

           Step           Time
       17915000    35830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28599e+03    2.59540e+04    1.74975e+04    1.56263e+03   -4.30286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03001e+03    1.50997e+05    7.96202e+05   -4.43819e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21590e+04   -4.78017e+06    9.35558e+05   -3.84461e+06   -3.76095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.01193e+02   -3.27969e+01    5.21775e-06

           Step           Time
       17920000    35840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42308e+03    2.61634e+04    1.75759e+04    1.68466e+03   -4.30568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18845e+03    1.50910e+05    8.00186e+05   -4.43547e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26478e+04   -4.77346e+06    9.38083e+05   -3.83537e+06   -3.76088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.00947e+02    5.61754e+01    5.09782e-06

           Step           Time
       17925000    35850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50561e+03    2.57093e+04    1.76959e+04    1.60144e+03   -4.30354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05507e+03    1.50829e+05    7.93889e+05   -4.43991e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20213e+04   -4.77687e+06    9.37410e+05   -3.83946e+06   -3.76095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.01350e+02   -5.24002e+01    5.04094e-06

           Step           Time
       17930000    35860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46793e+03    2.61544e+04    1.76302e+04    1.58782e+03   -4.33304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13185e+03    1.51216e+05    7.97278e+05   -4.44214e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23639e+04   -4.77682e+06    9.39063e+05   -3.83776e+06   -3.76082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.01551e+02    2.37468e+01    4.91032e-06

           Step           Time
       17935000    35870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42414e+03    2.60260e+04    1.78129e+04    1.57929e+03   -4.44270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21895e+03    1.50676e+05    7.98578e+05   -4.44253e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22605e+04   -4.77796e+06    9.36344e+05   -3.84161e+06   -3.76083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01586e+02    2.69120e+01    5.08165e-06

           Step           Time
       17940000    35880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56599e+03    2.54537e+04    1.77307e+04    1.57877e+03   -4.32681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11954e+03    1.51042e+05    7.96102e+05   -4.43898e+04   -5.77130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21892e+04   -4.77823e+06    9.37518e+05   -3.84072e+06   -3.76088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.01265e+02    1.02223e+01    4.94258e-06

           Step           Time
       17945000    35890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56600e+03    2.59810e+04    1.77005e+04    1.59453e+03   -4.32347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08715e+03    1.50573e+05    7.94516e+05   -4.43271e+04   -5.76536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21418e+04   -4.77384e+06    9.37658e+05   -3.83619e+06   -3.76080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.00697e+02   -4.93322e+01    5.16180e-06

           Step           Time
       17950000    35900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62066e+03    2.63918e+04    1.76739e+04    1.65211e+03   -4.43814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04764e+03    1.51347e+05    7.99150e+05   -4.43764e+04   -5.77299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22835e+04   -4.77564e+06    9.36260e+05   -3.83938e+06   -3.76074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.01144e+02    4.84144e+01    5.15669e-06

           Step           Time
       17955000    35910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21694e+03    2.60350e+04    1.77487e+04    1.50663e+03   -4.35886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29340e+03    1.50843e+05    7.96413e+05   -4.44682e+04   -5.76810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20704e+04   -4.77480e+06    9.35280e+05   -3.83952e+06   -3.76078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.01975e+02    3.66138e+01    5.30089e-06

           Step           Time
       17960000    35920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35146e+03    2.59036e+04    1.77329e+04    1.61711e+03   -4.41093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27716e+03    1.50773e+05    8.00350e+05   -4.44241e+04   -5.77575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21605e+04   -4.77841e+06    9.38086e+05   -3.84033e+06   -3.76073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.01576e+02    6.14915e+01    5.15360e-06

           Step           Time
       17965000    35930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68109e+03    2.59167e+04    1.76312e+04    1.59184e+03   -4.30841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07468e+03    1.51120e+05    7.96801e+05   -4.44343e+04   -5.76803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27912e+04   -4.77316e+06    9.38819e+05   -3.83434e+06   -3.76073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.01668e+02    1.16646e+01    5.13798e-06

           Step           Time
       17970000    35940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64239e+03    2.60738e+04    1.77751e+04    1.64148e+03   -4.49747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08898e+03    1.50812e+05    7.94530e+05   -4.43984e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22232e+04   -4.77686e+06    9.39889e+05   -3.83698e+06   -3.76073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.01342e+02   -2.68483e+01    4.98778e-06

           Step           Time
       17975000    35950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33507e+03    2.58402e+04    1.76998e+04    1.60214e+03   -4.21410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14972e+03    1.51826e+05    7.96565e+05   -4.44055e+04   -5.77006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21205e+04   -4.77554e+06    9.38609e+05   -3.83693e+06   -3.76070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.01407e+02    1.65815e+01    5.11951e-06

           Step           Time
       17980000    35960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46077e+03    2.59473e+04    1.78075e+04    1.53511e+03   -4.51746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09759e+03    1.50350e+05    7.98345e+05   -4.43831e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23028e+04   -4.77300e+06    9.35864e+05   -3.83714e+06   -3.76070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.01204e+02    4.33450e+01    5.13332e-06

           Step           Time
       17985000    35970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39402e+03    2.59954e+04    1.74683e+04    1.58987e+03   -4.24499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18444e+03    1.50694e+05    8.00686e+05   -4.44240e+04   -5.77483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19904e+04   -4.77749e+06    9.36102e+05   -3.84139e+06   -3.76064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.01574e+02    9.43270e+01    5.09905e-06

           Step           Time
       17990000    35980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46189e+03    2.57768e+04    1.79711e+04    1.56724e+03   -4.30321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10658e+03    1.51502e+05    7.96083e+05   -4.44240e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22076e+04   -4.77565e+06    9.38726e+05   -3.83692e+06   -3.76069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.01575e+02    1.74535e+00    5.16575e-06

           Step           Time
       17995000    35990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61094e+03    2.57382e+04    1.78042e+04    1.51911e+03   -4.43443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11778e+03    1.50731e+05    7.93977e+05   -4.44352e+04   -5.76689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21264e+04   -4.77613e+06    9.36959e+05   -3.83917e+06   -3.76063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.01676e+02   -1.60509e+01    5.15934e-06

           Step           Time
       18000000    36000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72409e+03    2.57189e+04    1.77491e+04    1.58070e+03   -4.34632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30255e+03    1.51088e+05    7.95618e+05   -4.44830e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23880e+04   -4.77701e+06    9.35820e+05   -3.84119e+06   -3.76055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.02110e+02    5.50768e+00    5.30085e-06

           Step           Time
       18005000    36010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48321e+03    2.65455e+04    1.76646e+04    1.58265e+03   -4.34985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15279e+03    1.50995e+05    7.97842e+05   -4.44221e+04   -5.76931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77348e+06    9.36784e+05   -3.83670e+06   -3.76057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01558e+02    5.11046e+01    5.07201e-06

           Step           Time
       18010000    36020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46305e+03    2.58119e+04    1.74744e+04    1.57230e+03   -4.41679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23915e+03    1.50744e+05    8.00167e+05   -4.44457e+04   -5.77432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20643e+04   -4.77765e+06    9.35581e+05   -3.84207e+06   -3.76050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.01771e+02    8.61712e+01    5.19894e-06

           Step           Time
       18015000    36030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40082e+03    2.58024e+04    1.78735e+04    1.69799e+03   -4.49181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00641e+03    1.51326e+05    7.97833e+05   -4.43950e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22591e+04   -4.77666e+06    9.38072e+05   -3.83859e+06   -3.76051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.01312e+02   -7.32928e+00    5.05757e-06

           Step           Time
       18020000    36040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56585e+03    2.62304e+04    1.77831e+04    1.74700e+03   -4.42935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06968e+03    1.51112e+05    7.97957e+05   -4.43955e+04   -5.76962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21643e+04   -4.77382e+06    9.38340e+05   -3.83548e+06   -3.76048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.01317e+02    7.37462e+00    5.13773e-06

Writing checkpoint, step 18023100 at Mon Mar 25 02:36:56 2024


           Step           Time
       18025000    36050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19288e+03    2.61573e+04    1.78236e+04    1.59305e+03   -4.50526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01806e+03    1.50884e+05    7.97541e+05   -4.43901e+04   -5.77142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22566e+04   -4.77685e+06    9.34010e+05   -3.84284e+06   -3.76047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.01268e+02   -3.10054e+01    5.13268e-06

           Step           Time
       18030000    36060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36494e+03    2.57899e+04    1.78612e+04    1.57536e+03   -4.42229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30034e+03    1.50963e+05    7.97279e+05   -4.44117e+04   -5.77595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23080e+04   -4.78134e+06    9.34783e+05   -3.84656e+06   -3.76046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.01464e+02    4.46216e+00    5.16917e-06

           Step           Time
       18035000    36070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39804e+03    2.58998e+04    1.78416e+04    1.57279e+03   -4.35611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25668e+03    1.50976e+05    7.97460e+05   -4.43902e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21233e+04   -4.77700e+06    9.38211e+05   -3.83878e+06   -3.76047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01269e+02   -2.92821e+00    5.10022e-06

           Step           Time
       18040000    36080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36364e+03    2.61575e+04    1.77159e+04    1.62143e+03   -4.40089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01757e+03    1.51441e+05    8.01171e+05   -4.44020e+04   -5.77874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25347e+04   -4.77952e+06    9.38014e+05   -3.84150e+06   -3.76046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.01375e+02    7.44078e+01    5.04936e-06

           Step           Time
       18045000    36090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81270e+03    2.62105e+04    1.77750e+04    1.58680e+03   -4.43438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22808e+03    1.50645e+05    7.95196e+05   -4.45200e+04   -5.76826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22192e+04   -4.77554e+06    9.39559e+05   -3.83598e+06   -3.76044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13962e+02   -2.02446e+02    4.35808e+01    4.96623e-06

           Step           Time
       18050000    36100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47095e+03    2.61536e+04    1.79033e+04    1.52025e+03   -4.37437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98765e+03    1.50686e+05    7.97989e+05   -4.44325e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21454e+04   -4.77551e+06    9.35375e+05   -3.84014e+06   -3.76044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.01652e+02    2.18945e+01    5.09559e-06

           Step           Time
       18055000    36110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49007e+03    2.64243e+04    1.76919e+04    1.67798e+03   -4.49740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13426e+03    1.50656e+05    7.95638e+05   -4.43543e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20312e+04   -4.77505e+06    9.39144e+05   -3.83590e+06   -3.76046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13823e+02   -2.00944e+02   -2.73317e+01    5.24946e-06

           Step           Time
       18060000    36120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61245e+03    2.58235e+04    1.80325e+04    1.60847e+03   -4.42599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23403e+03    1.51328e+05    7.97486e+05   -4.44038e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22191e+04   -4.77668e+06    9.39389e+05   -3.83730e+06   -3.76036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.01392e+02    2.08662e+01    5.04006e-06

           Step           Time
       18065000    36130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50721e+03    2.65686e+04    1.77110e+04    1.51711e+03   -4.35067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16017e+03    1.50499e+05    7.96123e+05   -4.44232e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24789e+04   -4.77537e+06    9.35987e+05   -3.83938e+06   -3.76034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01567e+02    7.92790e+00    5.13219e-06

           Step           Time
       18070000    36140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65636e+03    2.62782e+04    1.78472e+04    1.60357e+03   -4.49672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97523e+03    1.50645e+05    7.94714e+05   -4.43956e+04   -5.76625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22662e+04   -4.77416e+06    9.38532e+05   -3.83563e+06   -3.76033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.01317e+02   -5.22768e+01    5.10399e-06

           Step           Time
       18075000    36150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57297e+03    2.60359e+04    1.76972e+04    1.58095e+03   -4.42336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13348e+03    1.51044e+05    7.96680e+05   -4.43965e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22184e+04   -4.77909e+06    9.39618e+05   -3.83947e+06   -3.76032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13982e+02   -2.01326e+02   -1.89027e+01    5.10564e-06

           Step           Time
       18080000    36160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53361e+03    2.58028e+04    1.78204e+04    1.59327e+03   -4.44493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15129e+03    1.51361e+05    7.97296e+05   -4.43701e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18628e+04   -4.77636e+06    9.35039e+05   -3.84132e+06   -3.76030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.01087e+02   -9.36804e+00    5.18587e-06

           Step           Time
       18085000    36170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33796e+03    2.55968e+04    1.77248e+04    1.58226e+03   -4.37667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27625e+03    1.51211e+05    7.93158e+05   -4.44151e+04   -5.76514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18756e+04   -4.77517e+06    9.37593e+05   -3.83758e+06   -3.76029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01494e+02    1.67201e+01    5.15675e-06

           Step           Time
       18090000    36180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34200e+03    2.60723e+04    1.75551e+04    1.46574e+03   -4.41934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07838e+03    1.51303e+05    7.94448e+05   -4.44056e+04   -5.76705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22147e+04   -4.77539e+06    9.34370e+05   -3.84102e+06   -3.76023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.01408e+02    9.60609e+00    5.03270e-06

           Step           Time
       18095000    36190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50098e+03    2.61293e+04    1.78701e+04    1.63761e+03   -4.42020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20774e+03    1.50373e+05    7.96064e+05   -4.43549e+04   -5.76793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19006e+04   -4.77502e+06    9.37092e+05   -3.83793e+06   -3.76017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.00949e+02   -9.92076e+00    5.06327e-06

           Step           Time
       18100000    36200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46485e+03    2.60047e+04    1.79539e+04    1.52734e+03   -4.37954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19378e+03    1.50872e+05    7.96492e+05   -4.44104e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20877e+04   -4.77678e+06    9.37552e+05   -3.83922e+06   -3.76017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.01452e+02    1.02599e+00    5.09196e-06

           Step           Time
       18105000    36210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35517e+03    2.64246e+04    1.77985e+04    1.61977e+03   -4.40921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11562e+03    1.50663e+05    7.94408e+05   -4.44088e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22050e+04   -4.77660e+06    9.34654e+05   -3.84195e+06   -3.76010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.01437e+02   -4.91724e+01    4.99539e-06

           Step           Time
       18110000    36220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31498e+03    2.60447e+04    1.80046e+04    1.59564e+03   -4.41110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20117e+03    1.51262e+05    7.94091e+05   -4.43668e+04   -5.76334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20751e+04   -4.77153e+06    9.36103e+05   -3.83542e+06   -3.76014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.01056e+02   -2.81741e+01    5.03129e-06

           Step           Time
       18115000    36230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37424e+03    2.60082e+04    1.76552e+04    1.70073e+03   -4.29030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20459e+03    1.51355e+05    7.95346e+05   -4.44063e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21384e+04   -4.77773e+06    9.36506e+05   -3.84122e+06   -3.76007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.01414e+02   -8.78677e+00    5.13324e-06

           Step           Time
       18120000    36240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63060e+03    2.59317e+04    1.76875e+04    1.59853e+03   -4.40163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37079e+03    1.50987e+05    7.99423e+05   -4.44361e+04   -5.77348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21322e+04   -4.77655e+06    9.36257e+05   -3.84030e+06   -3.76004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.01684e+02    4.85470e+01    5.21598e-06

           Step           Time
       18125000    36250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45764e+03    2.63278e+04    1.76473e+04    1.58235e+03   -4.32918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12603e+03    1.50726e+05    7.92940e+05   -4.43762e+04   -5.76125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20499e+04   -4.77110e+06    9.36994e+05   -3.83410e+06   -3.76007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.01142e+02   -3.32044e+01    5.06934e-06

           Step           Time
       18130000    36260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61290e+03    2.60605e+04    1.78414e+04    1.57082e+03   -4.33299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14398e+03    1.50604e+05    7.94727e+05   -4.43581e+04   -5.76711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21041e+04   -4.77514e+06    9.36765e+05   -3.83837e+06   -3.76008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.00978e+02   -3.67574e+01    4.98241e-06

           Step           Time
       18135000    36270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27810e+03    2.61674e+04    1.76899e+04    1.53684e+03   -4.37354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20742e+03    1.51376e+05    8.00132e+05   -4.44201e+04   -5.77442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21502e+04   -4.77667e+06    9.36989e+05   -3.83968e+06   -3.76000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.01539e+02    6.26963e+01    5.05053e-06

           Step           Time
       18140000    36280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20073e+03    2.58634e+04    1.76662e+04    1.48564e+03   -4.25105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24270e+03    1.50938e+05    7.97203e+05   -4.44143e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22013e+04   -4.77622e+06    9.36332e+05   -3.83989e+06   -3.76006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01487e+02    3.53028e+01    4.98570e-06

           Step           Time
       18145000    36290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29425e+03    2.61468e+04    1.76107e+04    1.52417e+03   -4.35180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32039e+03    1.50689e+05    7.98794e+05   -4.44223e+04   -5.77450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21321e+04   -4.77877e+06    9.35134e+05   -3.84363e+06   -3.76000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.01560e+02    4.07645e+01    5.17030e-06

           Step           Time
       18150000    36300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56177e+03    2.63801e+04    1.75638e+04    1.55730e+03   -4.40525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06939e+03    1.50429e+05    7.94572e+05   -4.43859e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18971e+04   -4.77490e+06    9.36820e+05   -3.83808e+06   -3.76000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.01230e+02   -4.16254e+01    4.99258e-06

           Step           Time
       18155000    36310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80139e+03    2.59896e+04    1.77074e+04    1.54617e+03   -4.39981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95904e+03    1.50912e+05    7.95509e+05   -4.44613e+04   -5.77154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20044e+04   -4.77897e+06    9.36582e+05   -3.84239e+06   -3.75996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01913e+02   -2.05925e+01    5.17094e-06

           Step           Time
       18160000    36320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24456e+03    2.55607e+04    1.75565e+04    1.47948e+03   -4.32138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28357e+03    1.51519e+05    7.94221e+05   -4.43736e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25843e+04   -4.77559e+06    9.36184e+05   -3.83941e+06   -3.75995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.01118e+02   -3.04292e+01    5.08570e-06

           Step           Time
       18165000    36330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49781e+03    2.54970e+04    1.79567e+04    1.66706e+03   -4.35209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24991e+03    1.50595e+05    7.96687e+05   -4.44073e+04   -5.77082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21499e+04   -4.77728e+06    9.35612e+05   -3.84167e+06   -3.75996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.01424e+02    5.75026e+00    5.14538e-06

           Step           Time
       18170000    36340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37941e+03    2.62224e+04    1.76582e+04    1.53762e+03   -4.39453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13321e+03    1.50675e+05    7.91744e+05   -4.44105e+04   -5.76351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21635e+04   -4.77480e+06    9.35606e+05   -3.83920e+06   -3.75994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.01452e+02   -6.29783e+01    5.11282e-06

           Step           Time
       18175000    36350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45415e+03    2.62479e+04    1.79179e+04    1.59983e+03   -4.54987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22696e+03    1.50108e+05    7.96854e+05   -4.44313e+04   -5.77242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21423e+04   -4.77885e+06    9.36850e+05   -3.84200e+06   -3.75993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01640e+02    4.20430e+00    5.14470e-06

           Step           Time
       18180000    36360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58960e+03    2.62770e+04    1.75771e+04    1.55300e+03   -4.38032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18103e+03    1.50812e+05    7.88069e+05   -4.43528e+04   -5.75764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20197e+04   -4.77229e+06    9.37488e+05   -3.83480e+06   -3.75983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.00930e+02   -1.04583e+02    5.10330e-06

           Step           Time
       18185000    36370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45817e+03    2.60403e+04    1.74897e+04    1.67704e+03   -4.46059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18015e+03    1.50625e+05    7.97709e+05   -4.44335e+04   -5.77118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23090e+04   -4.77658e+06    9.39352e+05   -3.83723e+06   -3.75983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13892e+02   -2.01661e+02    4.66827e+01    5.19647e-06

           Step           Time
       18190000    36380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29586e+03    2.57745e+04    1.75564e+04    1.63168e+03   -4.41684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07079e+03    1.50883e+05    7.96359e+05   -4.44580e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20740e+04   -4.78109e+06    9.36921e+05   -3.84417e+06   -3.75982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.01883e+02    2.02548e+00    5.03768e-06

           Step           Time
       18195000    36390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46122e+03    2.66343e+04    1.76707e+04    1.58916e+03   -4.44723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13594e+03    1.50453e+05    7.96012e+05   -4.43690e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24793e+04   -4.77400e+06    9.35397e+05   -3.83860e+06   -3.75973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.01077e+02    1.38028e+00    5.05270e-06

           Step           Time
       18200000    36400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25706e+03    2.62992e+04    1.74112e+04    1.62424e+03   -4.48205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08096e+03    1.50319e+05    7.97367e+05   -4.43881e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23468e+04   -4.77668e+06    9.36516e+05   -3.84017e+06   -3.75978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.01249e+02   -6.31418e+00    5.10389e-06

           Step           Time
       18205000    36410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37918e+03    2.61848e+04    1.78239e+04    1.65541e+03   -4.38364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12710e+03    1.50808e+05    7.94016e+05   -4.43770e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24097e+04   -4.77581e+06    9.35280e+05   -3.84053e+06   -3.75975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.01149e+02   -6.08326e+01    5.08343e-06

           Step           Time
       18210000    36420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60627e+03    2.58998e+04    1.76319e+04    1.64161e+03   -4.32602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10042e+03    1.50614e+05    7.95036e+05   -4.43987e+04   -5.76698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20510e+04   -4.77512e+06    9.37351e+05   -3.83777e+06   -3.75977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.01346e+02   -1.25868e+01    4.97127e-06

           Step           Time
       18215000    36430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40269e+03    2.61499e+04    1.76823e+04    1.61134e+03   -4.42457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18265e+03    1.50666e+05    7.99527e+05   -4.44129e+04   -5.77125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21718e+04   -4.77469e+06    9.38687e+05   -3.83600e+06   -3.75974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13670e+02   -2.01474e+02    6.04170e+01    5.03269e-06

           Step           Time
       18220000    36440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54848e+03    2.63117e+04    1.79353e+04    1.60608e+03   -4.52807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98088e+03    1.50270e+05    7.99648e+05   -4.44347e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22429e+04   -4.77482e+06    9.38233e+05   -3.83659e+06   -3.75974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.01672e+02    5.40044e+01    5.12184e-06

           Step           Time
       18225000    36450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34026e+03    2.60371e+04    1.76292e+04    1.49828e+03   -4.36691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29197e+03    1.50608e+05    7.96802e+05   -4.44240e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24478e+04   -4.77949e+06    9.34850e+05   -3.84464e+06   -3.75967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12388e+02   -2.01575e+02    1.69670e+01    5.14738e-06

           Step           Time
       18230000    36460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26643e+03    2.60592e+04    1.76550e+04    1.59090e+03   -4.44316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25578e+03    1.50796e+05    7.96144e+05   -4.43594e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22622e+04   -4.77513e+06    9.36279e+05   -3.83885e+06   -3.75965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.00990e+02   -1.47415e+01    5.04919e-06

Writing checkpoint, step 18230100 at Mon Mar 25 02:51:56 2024


           Step           Time
       18235000    36470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44298e+03    2.64839e+04    1.75223e+04    1.66257e+03   -4.40169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17265e+03    1.50928e+05    7.97836e+05   -4.44276e+04   -5.77142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21030e+04   -4.77610e+06    9.37194e+05   -3.83890e+06   -3.75961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.01607e+02    1.90487e+01    5.11514e-06

           Step           Time
       18240000    36480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61297e+03    2.58724e+04    1.75314e+04    1.57343e+03   -4.31174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17996e+03    1.50811e+05    7.94317e+05   -4.44166e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21292e+04   -4.77837e+06    9.36247e+05   -3.84213e+06   -3.75966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.01508e+02   -3.97032e+01    5.20999e-06

           Step           Time
       18245000    36490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46882e+03    2.62570e+04    1.77239e+04    1.61634e+03   -4.34255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02760e+03    1.50674e+05    7.98914e+05   -4.44611e+04   -5.77231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23276e+04   -4.77611e+06    9.36045e+05   -3.84006e+06   -3.75953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.01911e+02    3.15106e+01    5.30575e-06

           Step           Time
       18250000    36500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54928e+03    2.60752e+04    1.79299e+04    1.60481e+03   -4.45134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19379e+03    1.50659e+05    7.94606e+05   -4.43660e+04   -5.76411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23883e+04   -4.77192e+06    9.38395e+05   -3.83353e+06   -3.75960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.01049e+02    2.44569e+00    5.28119e-06

           Step           Time
       18255000    36510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47634e+03    2.64105e+04    1.77466e+04    1.60880e+03   -4.46759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26390e+03    1.51261e+05    7.92670e+05   -4.43727e+04   -5.76206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23636e+04   -4.77110e+06    9.38037e+05   -3.83306e+06   -3.75953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.01110e+02   -2.06787e+01    5.13337e-06

           Step           Time
       18260000    36520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42750e+03    2.59465e+04    1.76257e+04    1.61575e+03   -4.45669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16863e+03    1.51221e+05    7.96651e+05   -4.44202e+04   -5.77413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23188e+04   -4.78003e+06    9.32523e+05   -3.84751e+06   -3.75947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11610e+02   -2.01541e+02    2.11912e+01    5.17445e-06

           Step           Time
       18265000    36530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45797e+03    2.61101e+04    1.74435e+04    1.51902e+03   -4.33774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09016e+03    1.50974e+05    7.96219e+05   -4.44310e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19598e+04   -4.77786e+06    9.37652e+05   -3.84021e+06   -3.75954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.01638e+02    1.01077e+01    5.10879e-06

           Step           Time
       18270000    36540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49679e+03    2.59338e+04    1.74252e+04    1.59154e+03   -4.46541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05234e+03    1.50736e+05    8.00549e+05   -4.44596e+04   -5.77653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21628e+04   -4.77951e+06    9.35940e+05   -3.84357e+06   -3.75951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01898e+02    3.76179e+01    5.01257e-06

           Step           Time
       18275000    36550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55023e+03    2.64442e+04    1.75958e+04    1.65689e+03   -4.55061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15506e+03    1.51005e+05    7.96212e+05   -4.43751e+04   -5.76957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24496e+04   -4.77542e+06    9.35637e+05   -3.83979e+06   -3.75942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01132e+02   -6.28896e+00    5.07754e-06

           Step           Time
       18280000    36560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48043e+03    2.62578e+04    1.78176e+04    1.49814e+03   -4.50889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11239e+03    1.51022e+05    7.93262e+05   -4.44085e+04   -5.76352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21860e+04   -4.77280e+06    9.35276e+05   -3.83752e+06   -3.75940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.01434e+02   -1.10451e+01    5.18589e-06

           Step           Time
       18285000    36570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59962e+03    2.61137e+04    1.78429e+04    1.46105e+03   -4.45398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10623e+03    1.50741e+05    7.97514e+05   -4.44296e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20847e+04   -4.77764e+06    9.36256e+05   -3.84138e+06   -3.75938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.01625e+02   -1.75655e+00    5.12330e-06

           Step           Time
       18290000    36580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36334e+03    2.60320e+04    1.76496e+04    1.55667e+03   -4.58943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15448e+03    1.51031e+05    7.96433e+05   -4.44565e+04   -5.77344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18009e+04   -4.78046e+06    9.33897e+05   -3.84656e+06   -3.75934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.01869e+02   -5.66077e+00    5.14293e-06

           Step           Time
       18295000    36590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38738e+03    2.60401e+04    1.77142e+04    1.56901e+03   -4.42636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97957e+03    1.51363e+05    7.96388e+05   -4.44351e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18703e+04   -4.77733e+06    9.36883e+05   -3.84045e+06   -3.75933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.01675e+02    2.49098e+00    5.21501e-06

           Step           Time
       18300000    36600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44336e+03    2.60844e+04    1.75730e+04    1.55811e+03   -4.36540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12149e+03    1.50829e+05    7.91896e+05   -4.43798e+04   -5.76300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23407e+04   -4.77390e+06    9.35193e+05   -3.83870e+06   -3.75922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.01175e+02   -5.43019e+01    5.13967e-06

           Step           Time
       18305000    36610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72426e+03    2.56593e+04    1.76093e+04    1.71925e+03   -4.45093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04379e+03    1.51228e+05    7.96365e+05   -4.43291e+04   -5.77227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20164e+04   -4.77868e+06    9.34735e+05   -3.84395e+06   -3.75927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.00716e+02   -3.46985e+01    5.16657e-06

           Step           Time
       18310000    36620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46783e+03    2.61098e+04    1.74935e+04    1.64264e+03   -4.39206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25811e+03    1.51554e+05    8.00497e+05   -4.44523e+04   -5.77294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22099e+04   -4.77455e+06    9.37298e+05   -3.83726e+06   -3.75923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.01831e+02    8.13037e+01    5.13798e-06

           Step           Time
       18315000    36630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69444e+03    2.57412e+04    1.78518e+04    1.60110e+03   -4.46052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10477e+03    1.51805e+05    7.94169e+05   -4.43469e+04   -5.76413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20956e+04   -4.77188e+06    9.38397e+05   -3.83348e+06   -3.75924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.00877e+02   -3.40980e+01    5.09417e-06

           Step           Time
       18320000    36640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56918e+03    2.65958e+04    1.76617e+04    1.64208e+03   -4.39408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99801e+03    1.50726e+05    7.97841e+05   -4.44290e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18806e+04   -4.77533e+06    9.34413e+05   -3.84092e+06   -3.75918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.01620e+02    3.58062e+01    5.17370e-06

           Step           Time
       18325000    36650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63123e+03    2.58928e+04    1.77794e+04    1.59821e+03   -4.42024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90016e+03    1.51254e+05    7.97024e+05   -4.44608e+04   -5.77543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20079e+04   -4.78122e+06    9.37888e+05   -3.84333e+06   -3.75917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.01908e+02   -8.13853e+00    5.08859e-06

           Step           Time
       18330000    36660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42524e+03    2.62197e+04    1.77015e+04    1.72879e+03   -4.41542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01875e+03    1.50670e+05    7.98241e+05   -4.43420e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19249e+04   -4.77591e+06    9.35694e+05   -3.84021e+06   -3.75912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.00832e+02    1.70639e+01    5.00387e-06

           Step           Time
       18335000    36670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18997e+03    2.59671e+04    1.77130e+04    1.57646e+03   -4.38618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21913e+03    1.51035e+05    7.96561e+05   -4.43060e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21656e+04   -4.77374e+06    9.36566e+05   -3.83718e+06   -3.75917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.00506e+02   -1.34458e+01    5.13160e-06

           Step           Time
       18340000    36680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64413e+03    2.60644e+04    1.76031e+04    1.57518e+03   -4.50843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01775e+03    1.50849e+05    7.95004e+05   -4.43895e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21590e+04   -4.77604e+06    9.37198e+05   -3.83885e+06   -3.75916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01262e+02   -1.80321e+01    5.19684e-06

           Step           Time
       18345000    36690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71922e+03    2.61005e+04    1.77204e+04    1.58131e+03   -4.39722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88585e+03    1.50445e+05    7.97373e+05   -4.44695e+04   -5.77330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19782e+04   -4.77937e+06    9.36749e+05   -3.84262e+06   -3.75911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01988e+02    1.15753e+01    5.16354e-06

           Step           Time
       18350000    36700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62668e+03    2.57269e+04    1.77903e+04    1.67491e+03   -4.39993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11504e+03    1.50977e+05    7.97196e+05   -4.44319e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22914e+04   -4.77518e+06    9.39117e+05   -3.83606e+06   -3.75909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.01646e+02    3.45080e+01    5.06009e-06

           Step           Time
       18355000    36710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57987e+03    2.59331e+04    1.75519e+04    1.67708e+03   -4.44678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15105e+03    1.51329e+05    7.98729e+05   -4.44157e+04   -5.77626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23297e+04   -4.77984e+06    9.36269e+05   -3.84357e+06   -3.75907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.01500e+02    4.10867e+01    4.95954e-06

           Step           Time
       18360000    36720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18702e+03    2.57391e+04    1.77112e+04    1.58208e+03   -4.34966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07251e+03    1.51698e+05    7.96277e+05   -4.44273e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20816e+04   -4.78027e+06    9.36077e+05   -3.84420e+06   -3.75909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01605e+02   -1.06551e+01    5.02408e-06

           Step           Time
       18365000    36730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61973e+03    2.56580e+04    1.75598e+04    1.60945e+03   -4.44401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21995e+03    1.50855e+05    7.97520e+05   -4.43650e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18405e+04   -4.78021e+06    9.37767e+05   -3.84245e+06   -3.75906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.01040e+02   -1.03447e+01    5.08348e-06

           Step           Time
       18370000    36740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52162e+03    2.61698e+04    1.76235e+04    1.56371e+03   -4.27315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06525e+03    1.51238e+05    7.93575e+05   -4.43318e+04   -5.76751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21372e+04   -4.77622e+06    9.38572e+05   -3.83765e+06   -3.75906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.00740e+02   -7.65568e+01    5.06779e-06

           Step           Time
       18375000    36750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24736e+03    2.64540e+04    1.75612e+04    1.63567e+03   -4.16550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29243e+03    1.51478e+05    7.99433e+05   -4.44636e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17324e+04   -4.77781e+06    9.38958e+05   -3.83885e+06   -3.75899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.01934e+02    6.77933e+01    5.09106e-06

           Step           Time
       18380000    36760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59094e+03    2.57609e+04    1.75539e+04    1.55700e+03   -4.46604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05043e+03    1.51704e+05    7.96704e+05   -4.44169e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20910e+04   -4.77746e+06    9.35724e+05   -3.84173e+06   -3.75896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01511e+02    1.93191e+01    5.06073e-06

           Step           Time
       18385000    36770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72274e+03    2.61734e+04    1.78046e+04    1.51458e+03   -4.42534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10214e+03    1.51109e+05    7.95003e+05   -4.43859e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21584e+04   -4.77536e+06    9.38534e+05   -3.83682e+06   -3.75899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.01230e+02   -3.31575e+01    5.13560e-06

           Step           Time
       18390000    36780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61675e+03    2.60978e+04    1.76154e+04    1.67911e+03   -4.43233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11244e+03    1.51506e+05    7.89857e+05   -4.43850e+04   -5.76005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20963e+04   -4.77229e+06    9.36543e+05   -3.83574e+06   -3.75893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.01221e+02   -9.47556e+01    5.00783e-06

           Step           Time
       18395000    36790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52471e+03    2.61286e+04    1.78446e+04    1.64550e+03   -4.43951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97118e+03    1.50919e+05    8.00972e+05   -4.44017e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24404e+04   -4.77560e+06    9.37022e+05   -3.83857e+06   -3.75891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.01373e+02    4.20138e+01    5.02772e-06

           Step           Time
       18400000    36800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67789e+03    2.68364e+04    1.77788e+04    1.63122e+03   -4.42428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11441e+03    1.51255e+05    7.96074e+05   -4.44604e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21430e+04   -4.77298e+06    9.38229e+05   -3.83475e+06   -3.75888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.01905e+02    3.25141e+01    4.96914e-06

           Step           Time
       18405000    36810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14826e+03    2.59194e+04    1.78266e+04    1.67695e+03   -4.32587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22091e+03    1.51294e+05    7.97698e+05   -4.43984e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22472e+04   -4.77413e+06    9.33730e+05   -3.84040e+06   -3.75879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.01343e+02    5.58547e+01    4.96708e-06

           Step           Time
       18410000    36820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13171e+03    2.58554e+04    1.75918e+04    1.56127e+03   -4.29118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11363e+03    1.50618e+05    7.97368e+05   -4.44061e+04   -5.77548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21133e+04   -4.78182e+06    9.34768e+05   -3.84706e+06   -3.75892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.01412e+02   -1.29635e+01    5.07823e-06

           Step           Time
       18415000    36830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17156e+03    2.59579e+04    1.78318e+04    1.67266e+03   -4.38096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27751e+03    1.51609e+05    7.97812e+05   -4.44045e+04   -5.77439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21230e+04   -4.77872e+06    9.37787e+05   -3.84093e+06   -3.75882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.01398e+02    4.31070e+01    4.99312e-06

           Step           Time
       18420000    36840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35418e+03    2.59159e+04    1.73653e+04    1.56562e+03   -4.36234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96265e+03    1.51107e+05    7.97841e+05   -4.44211e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22430e+04   -4.77911e+06    9.37892e+05   -3.84122e+06   -3.75887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.01548e+02   -6.39143e+00    4.96717e-06

           Step           Time
       18425000    36850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58842e+03    2.60830e+04    1.76838e+04    1.61135e+03   -4.41276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18672e+03    1.50663e+05    7.97553e+05   -4.45090e+04   -5.77494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20954e+04   -4.78039e+06    9.36349e+05   -3.84404e+06   -3.75877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.02346e+02    1.98794e+01    5.00456e-06

           Step           Time
       18430000    36860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20556e+03    2.64295e+04    1.75698e+04    1.59435e+03   -4.33432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17692e+03    1.51109e+05    7.95933e+05   -4.44313e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21493e+04   -4.77394e+06    9.36918e+05   -3.83703e+06   -3.75874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.01641e+02    2.06756e+01    4.90853e-06

           Step           Time
       18435000    36870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35277e+03    2.63028e+04    1.76469e+04    1.65964e+03   -4.46809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03079e+03    1.51510e+05    7.95213e+05   -4.45034e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20894e+04   -4.77642e+06    9.38078e+05   -3.83834e+06   -3.75879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.02295e+02   -9.09128e+00    4.96095e-06

Writing checkpoint, step 18437300 at Mon Mar 25 03:06:56 2024


           Step           Time
       18440000    36880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23996e+03    2.57362e+04    1.77400e+04    1.67263e+03   -4.28485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11787e+03    1.50868e+05    8.00265e+05   -4.45444e+04   -5.77835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21955e+04   -4.78134e+06    9.37666e+05   -3.84368e+06   -3.75869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.02667e+02    9.09948e+01    4.99811e-06

           Step           Time
       18445000    36890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08346e+03    2.64046e+04    1.78680e+04    1.64960e+03   -4.40160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32423e+03    1.50540e+05    7.99647e+05   -4.44732e+04   -5.77466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21177e+04   -4.77790e+06    9.37898e+05   -3.84000e+06   -3.75875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.02021e+02    1.07687e+02    4.98711e-06

           Step           Time
       18450000    36900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33368e+03    2.57256e+04    1.76151e+04    1.48724e+03   -4.38228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10992e+03    1.51211e+05    7.97786e+05   -4.43772e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21902e+04   -4.77851e+06    9.35091e+05   -3.84342e+06   -3.75869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12469e+02   -2.01151e+02   -1.95819e+00    5.10124e-06

           Step           Time
       18455000    36910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65473e+03    2.60914e+04    1.76623e+04    1.49385e+03   -4.53115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01356e+03    1.50861e+05    7.98978e+05   -4.43873e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21674e+04   -4.77746e+06    9.35594e+05   -3.84186e+06   -3.75868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.01242e+02   -7.24419e+00    5.07622e-06

           Step           Time
       18460000    36920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34152e+03    2.58598e+04    1.76640e+04    1.59517e+03   -4.50595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09474e+03    1.51095e+05    7.95331e+05   -4.43904e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22129e+04   -4.77728e+06    9.34903e+05   -3.84238e+06   -3.75867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.01270e+02   -6.19655e+01    4.98728e-06

           Step           Time
       18465000    36930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39492e+03    2.56928e+04    1.75532e+04    1.63858e+03   -4.43350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02887e+03    1.50907e+05    7.99101e+05   -4.44092e+04   -5.77565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23049e+04   -4.77987e+06    9.34078e+05   -3.84580e+06   -3.75864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.01441e+02    2.59089e+01    4.99745e-06

           Step           Time
       18470000    36940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56404e+03    2.65380e+04    1.74426e+04    1.52823e+03   -4.34392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08161e+03    1.50992e+05    7.96327e+05   -4.43727e+04   -5.77164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20239e+04   -4.77786e+06    9.37236e+05   -3.84062e+06   -3.75855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.01110e+02   -2.99397e+01    5.08224e-06

           Step           Time
       18475000    36950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11527e+03    2.61358e+04    1.76676e+04    1.59056e+03   -4.37599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27529e+03    1.50846e+05    7.98570e+05   -4.43559e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24729e+04   -4.77535e+06    9.36558e+05   -3.83879e+06   -3.75855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.00958e+02    3.97123e+01    4.93026e-06

           Step           Time
       18480000    36960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37568e+03    2.60950e+04    1.76752e+04    1.56422e+03   -4.42354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04465e+03    1.50955e+05    7.96759e+05   -4.44263e+04   -5.77105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21403e+04   -4.77729e+06    9.34019e+05   -3.84327e+06   -3.75853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.01596e+02   -1.53029e+01    5.01867e-06

           Step           Time
       18485000    36970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99996e+03    2.61101e+04    1.75693e+04    1.47120e+03   -4.46689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03678e+03    1.50502e+05    7.94442e+05   -4.44289e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24275e+04   -4.77254e+06    9.40058e+05   -3.83248e+06   -3.75858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14128e+02   -2.01620e+02   -1.90398e+01    5.12177e-06

           Step           Time
       18490000    36980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60223e+03    2.61198e+04    1.76626e+04    1.61216e+03   -4.35960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07705e+03    1.50974e+05    7.93902e+05   -4.43740e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24172e+04   -4.77294e+06    9.35260e+05   -3.83768e+06   -3.75859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.01122e+02   -3.74839e+01    5.12084e-06

           Step           Time
       18495000    36990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31264e+03    2.55491e+04    1.75607e+04    1.59700e+03   -4.34992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21858e+03    1.51122e+05    7.97251e+05   -4.43976e+04   -5.77520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22316e+04   -4.78111e+06    9.34590e+05   -3.84652e+06   -3.75857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12301e+02   -2.01336e+02   -2.04554e+01    5.01073e-06

           Step           Time
       18500000    37000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31244e+03    2.60650e+04    1.76617e+04    1.67809e+03   -4.27532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97716e+03    1.50744e+05    7.98630e+05   -4.44128e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19869e+04   -4.77744e+06    9.34828e+05   -3.84262e+06   -3.75856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.01473e+02    2.78293e+01    5.07327e-06

           Step           Time
       18505000    37010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64989e+03    2.58998e+04    1.76539e+04    1.57578e+03   -4.30888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18325e+03    1.50335e+05    7.92168e+05   -4.43848e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22622e+04   -4.77761e+06    9.35057e+05   -3.84255e+06   -3.75858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.01219e+02   -9.92621e+01    4.96773e-06

           Step           Time
       18510000    37020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32689e+03    2.61129e+04    1.76535e+04    1.68295e+03   -4.38186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13602e+03    1.50944e+05    7.94080e+05   -4.44186e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22160e+04   -4.77694e+06    9.36638e+05   -3.84030e+06   -3.75856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.01526e+02   -2.79344e+00    5.04356e-06

           Step           Time
       18515000    37030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85705e+03    2.58012e+04    1.77626e+04    1.55414e+03   -4.32998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20322e+03    1.50733e+05    7.95384e+05   -4.43970e+04   -5.76931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23738e+04   -4.77637e+06    9.36044e+05   -3.84033e+06   -3.75845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.01330e+02   -2.38854e+01    5.05230e-06

           Step           Time
       18520000    37040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62161e+03    2.64675e+04    1.76814e+04    1.51282e+03   -4.38054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16903e+03    1.50473e+05    7.96763e+05   -4.44276e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23340e+04   -4.77498e+06    9.36325e+05   -3.83865e+06   -3.75844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.01607e+02    3.11269e+01    5.08669e-06

           Step           Time
       18525000    37050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24895e+03    2.58314e+04    1.77231e+04    1.57554e+03   -4.38942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14753e+03    1.50780e+05    7.94839e+05   -4.43890e+04   -5.77221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20834e+04   -4.78076e+06    9.36737e+05   -3.84403e+06   -3.75854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.01258e+02   -1.96513e+01    5.04209e-06

           Step           Time
       18530000    37060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65910e+03    2.61467e+04    1.77729e+04    1.52768e+03   -4.45839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05901e+03    1.50975e+05    7.93190e+05   -4.43458e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22464e+04   -4.77429e+06    9.37165e+05   -3.83713e+06   -3.75846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.00867e+02   -5.95215e+01    5.23143e-06

           Step           Time
       18535000    37070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37654e+03    2.54713e+04    1.76922e+04    1.57061e+03   -4.34261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16472e+03    1.50678e+05    7.97308e+05   -4.43956e+04   -5.77284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77918e+06    9.40976e+05   -3.83820e+06   -3.75848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14435e+02   -2.01317e+02    2.93088e+00    5.07600e-06

           Step           Time
       18540000    37080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58640e+03    2.59574e+04    1.77784e+04    1.52798e+03   -4.23600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05667e+03    1.51085e+05    7.97154e+05   -4.44125e+04   -5.77323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21378e+04   -4.77860e+06    9.35805e+05   -3.84279e+06   -3.75839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.01470e+02   -1.18750e+01    5.07094e-06

           Step           Time
       18545000    37090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41677e+03    2.57719e+04    1.76048e+04    1.62333e+03   -4.40395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00232e+03    1.50815e+05    7.94390e+05   -4.43659e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22180e+04   -4.77738e+06    9.35993e+05   -3.84139e+06   -3.75844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.01048e+02   -6.47942e+01    5.16104e-06

           Step           Time
       18550000    37100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65508e+03    2.62470e+04    1.76456e+04    1.64142e+03   -4.42461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10951e+03    1.50692e+05    7.93905e+05   -4.43321e+04   -5.76485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20655e+04   -4.77365e+06    9.33497e+05   -3.84015e+06   -3.75831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11936e+02   -2.00742e+02   -9.70967e+01    5.15366e-06

           Step           Time
       18555000    37110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75202e+03    2.62702e+04    1.74249e+04    1.50961e+03   -4.38870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06669e+03    1.50886e+05    7.99230e+05   -4.43806e+04   -5.77898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21356e+04   -4.78247e+06    9.38378e+05   -3.84409e+06   -3.75826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.01182e+02   -1.70926e+01    5.02059e-06

           Step           Time
       18560000    37120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35592e+03    2.58117e+04    1.76683e+04    1.63021e+03   -4.47151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12628e+03    1.51318e+05    7.95000e+05   -4.43578e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23311e+04   -4.77304e+06    9.34993e+05   -3.83805e+06   -3.75827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.00975e+02   -3.46796e+01    5.07120e-06

           Step           Time
       18565000    37130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59356e+03    2.61893e+04    1.74270e+04    1.57307e+03   -4.27565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07061e+03    1.51395e+05    7.98399e+05   -4.43939e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23696e+04   -4.77497e+06    9.36484e+05   -3.83849e+06   -3.75821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.01302e+02   -8.29335e+00    5.14718e-06

           Step           Time
       18570000    37140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35923e+03    2.58330e+04    1.75592e+04    1.57218e+03   -4.37525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15666e+03    1.50847e+05    7.99220e+05   -4.44322e+04   -5.77237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20624e+04   -4.77657e+06    9.36112e+05   -3.84046e+06   -3.75821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.01649e+02    7.24440e+01    5.16798e-06

           Step           Time
       18575000    37150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37864e+03    2.58243e+04    1.77903e+04    1.57040e+03   -4.38301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17648e+03    1.50682e+05    7.97116e+05   -4.43360e+04   -5.77242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20447e+04   -4.77855e+06    9.33815e+05   -3.84474e+06   -3.75818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.00778e+02   -4.90795e+01    5.00931e-06

           Step           Time
       18580000    37160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38807e+03    2.62980e+04    1.75304e+04    1.57570e+03   -4.41963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09587e+03    1.50160e+05    7.96693e+05   -4.44282e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23320e+04   -4.77685e+06    9.35571e+05   -3.84128e+06   -3.75821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.01612e+02    4.30748e+00    5.18178e-06

           Step           Time
       18585000    37170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22388e+03    2.57663e+04    1.76678e+04    1.57989e+03   -4.41372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12165e+03    1.50952e+05    7.96906e+05   -4.44089e+04   -5.77160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21572e+04   -4.77804e+06    9.38634e+05   -3.83941e+06   -3.75819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.01438e+02    6.73393e+00    5.06954e-06

           Step           Time
       18590000    37180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65545e+03    2.56823e+04    1.75788e+04    1.62549e+03   -4.47194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05681e+03    1.50704e+05    7.97842e+05   -4.44618e+04   -5.77114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22103e+04   -4.77672e+06    9.37212e+05   -3.83950e+06   -3.75809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.01917e+02    5.65683e+00    4.86297e-06

           Step           Time
       18595000    37190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20090e+03    2.64548e+04    1.77073e+04    1.59801e+03   -4.19144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19496e+03    1.50506e+05    7.96014e+05   -4.43936e+04   -5.76673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24578e+04   -4.77319e+06    9.37435e+05   -3.83575e+06   -3.75811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.01299e+02    1.73099e+01    5.15234e-06

           Step           Time
       18600000    37200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74691e+03    2.58671e+04    1.75822e+04    1.56085e+03   -4.32018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15918e+03    1.50670e+05    7.95042e+05   -4.44299e+04   -5.76920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22556e+04   -4.77706e+06    9.36615e+05   -3.84045e+06   -3.75811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.01628e+02   -1.32455e+01    5.01229e-06

           Step           Time
       18605000    37210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44564e+03    2.64517e+04    1.76687e+04    1.52169e+03   -4.31164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16996e+03    1.50786e+05    7.98417e+05   -4.44246e+04   -5.77298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21749e+04   -4.77708e+06    9.38041e+05   -3.83904e+06   -3.75802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.01580e+02    3.91397e+01    4.97739e-06

           Step           Time
       18610000    37220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36836e+03    2.56985e+04    1.77122e+04    1.66197e+03   -4.35890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04883e+03    1.51090e+05    7.96907e+05   -4.44403e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23023e+04   -4.77727e+06    9.35565e+05   -3.84171e+06   -3.75805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.01722e+02    7.55099e+00    5.02605e-06

           Step           Time
       18615000    37230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16128e+03    2.60148e+04    1.77117e+04    1.66846e+03   -4.29906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20436e+03    1.51043e+05    8.00462e+05   -4.44739e+04   -5.77616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20200e+04   -4.77864e+06    9.36334e+05   -3.84231e+06   -3.75810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.02027e+02    8.88078e+01    5.03730e-06

           Step           Time
       18620000    37240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40013e+03    2.59043e+04    1.78792e+04    1.60590e+03   -4.41171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19178e+03    1.51499e+05    7.98192e+05   -4.44306e+04   -5.77340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21587e+04   -4.77741e+06    9.40455e+05   -3.83695e+06   -3.75812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.01635e+02    4.56533e+01    5.10480e-06

           Step           Time
       18625000    37250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42716e+03    2.58762e+04    1.77359e+04    1.61377e+03   -4.40106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13794e+03    1.50941e+05    7.95315e+05   -4.44297e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22394e+04   -4.77554e+06    9.37303e+05   -3.83823e+06   -3.75804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.01626e+02    2.83363e+01    5.20255e-06

           Step           Time
       18630000    37260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55307e+03    2.59375e+04    1.79262e+04    1.58863e+03   -4.26544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08613e+03    1.50786e+05    7.93616e+05   -4.44101e+04   -5.76793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20055e+04   -4.77711e+06    9.35669e+05   -3.84144e+06   -3.75811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.01449e+02   -4.88136e+01    5.02826e-06

           Step           Time
       18635000    37270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31130e+03    2.63115e+04    1.79252e+04    1.46062e+03   -4.34793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13253e+03    1.50864e+05    7.95653e+05   -4.43802e+04   -5.76568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24257e+04   -4.77232e+06    9.35707e+05   -3.83662e+06   -3.75804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.01178e+02    3.34312e+00    5.19044e-06

           Step           Time
       18640000    37280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22645e+03    2.62080e+04    1.78797e+04    1.65251e+03   -4.55257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20939e+03    1.50858e+05    7.96271e+05   -4.43475e+04   -5.76941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21179e+04   -4.77588e+06    9.38620e+05   -3.83726e+06   -3.75802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.00882e+02   -3.17489e+01    5.22367e-06

Writing checkpoint, step 18644700 at Mon Mar 25 03:21:56 2024


           Step           Time
       18645000    37290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22964e+03    2.63367e+04    1.75221e+04    1.64785e+03   -4.37898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13762e+03    1.50975e+05    7.98652e+05   -4.43676e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24031e+04   -4.77677e+06    9.36248e+05   -3.84052e+06   -3.75798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.01064e+02    2.27106e+01    5.05150e-06

           Step           Time
       18650000    37300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53112e+03    2.58974e+04    1.79211e+04    1.60238e+03   -4.48843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29895e+03    1.51040e+05    8.00544e+05   -4.43726e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22395e+04   -4.77525e+06    9.36995e+05   -3.83825e+06   -3.75803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.01109e+02    7.93562e+01    5.30272e-06

           Step           Time
       18655000    37310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54576e+03    2.58249e+04    1.77320e+04    1.54761e+03   -4.36977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22973e+03    1.51060e+05    7.96600e+05   -4.44116e+04   -5.77229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22455e+04   -4.77829e+06    9.35956e+05   -3.84233e+06   -3.75796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.01462e+02   -9.31244e+00    5.28752e-06

           Step           Time
       18660000    37320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65303e+03    2.60464e+04    1.77811e+04    1.66835e+03   -4.47080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16554e+03    1.51393e+05    8.00340e+05   -4.44626e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20688e+04   -4.77696e+06    9.34960e+05   -3.84200e+06   -3.75792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.01924e+02    4.92609e+01    5.05621e-06

           Step           Time
       18665000    37330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46279e+03    2.62236e+04    1.76852e+04    1.56637e+03   -4.44884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16040e+03    1.51282e+05    7.95763e+05   -4.44857e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21091e+04   -4.77589e+06    9.36311e+05   -3.83958e+06   -3.75786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.02134e+02    6.80501e+00    5.08151e-06

           Step           Time
       18670000    37340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82922e+03    2.66828e+04    1.77597e+04    1.67786e+03   -4.37271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11207e+03    1.50883e+05    7.94950e+05   -4.43226e+04   -5.76729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23003e+04   -4.77379e+06    9.38012e+05   -3.83578e+06   -3.75784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.00657e+02   -3.68697e+01    5.14516e-06

           Step           Time
       18675000    37350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45006e+03    2.58112e+04    1.78924e+04    1.58516e+03   -4.39491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09471e+03    1.51006e+05    7.95409e+05   -4.43702e+04   -5.76539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22503e+04   -4.77266e+06    9.37109e+05   -3.83555e+06   -3.75794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.01088e+02   -2.04584e+01    5.42951e-06

           Step           Time
       18680000    37360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47374e+03    2.57803e+04    1.76714e+04    1.63110e+03   -4.41673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10943e+03    1.51062e+05    7.95697e+05   -4.44026e+04   -5.77019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23714e+04   -4.77721e+06    9.35617e+05   -3.84160e+06   -3.75787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.01381e+02   -4.88066e+00    5.10493e-06

           Step           Time
       18685000    37370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61677e+03    2.60113e+04    1.78882e+04    1.57301e+03   -4.50273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15644e+03    1.50906e+05    7.97374e+05   -4.44530e+04   -5.77347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22391e+04   -4.77866e+06    9.35483e+05   -3.84318e+06   -3.75780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.01838e+02    6.76991e+00    5.14429e-06

           Step           Time
       18690000    37380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63736e+03    2.57280e+04    1.78011e+04    1.62004e+03   -4.31046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21961e+03    1.50795e+05    7.94787e+05   -4.44235e+04   -5.76814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22731e+04   -4.77601e+06    9.36716e+05   -3.83930e+06   -3.75779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.01570e+02    3.14796e+00    5.25415e-06

           Step           Time
       18695000    37390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52419e+03    2.61402e+04    1.76136e+04    1.63549e+03   -4.29158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10472e+03    1.51039e+05    7.98704e+05   -4.43712e+04   -5.77508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22736e+04   -4.77871e+06    9.36294e+05   -3.84242e+06   -3.75778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.01097e+02   -3.17239e+01    5.16244e-06

           Step           Time
       18700000    37400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31197e+03    2.62153e+04    1.76218e+04    1.63923e+03   -4.33744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18037e+03    1.51560e+05    7.97647e+05   -4.43961e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20097e+04   -4.77751e+06    9.35772e+05   -3.84173e+06   -3.75769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.01322e+02    2.78681e+01    5.19719e-06

           Step           Time
       18705000    37410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39474e+03    2.59198e+04    1.75662e+04    1.61535e+03   -4.37689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17908e+03    1.50975e+05    7.93851e+05   -4.43751e+04   -5.76872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22107e+04   -4.77776e+06    9.39521e+05   -3.83824e+06   -3.75778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13949e+02   -2.01132e+02   -5.27008e+01    5.28292e-06

           Step           Time
       18710000    37420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34263e+03    2.57726e+04    1.77120e+04    1.67753e+03   -4.25569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20413e+03    1.51635e+05    7.96629e+05   -4.44009e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19887e+04   -4.77556e+06    9.35902e+05   -3.83966e+06   -3.75770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01365e+02    3.53038e+01    5.24581e-06

           Step           Time
       18715000    37430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61507e+03    2.61829e+04    1.77816e+04    1.59421e+03   -4.39086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05362e+03    1.51159e+05    8.03309e+05   -4.44412e+04   -5.77786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21399e+04   -4.77686e+06    9.38355e+05   -3.83850e+06   -3.75760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.01731e+02    9.20741e+01    5.13534e-06

           Step           Time
       18720000    37440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66602e+03    2.64045e+04    1.78821e+04    1.67485e+03   -4.40743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94551e+03    1.50825e+05    7.95228e+05   -4.43550e+04   -5.76403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24536e+04   -4.77072e+06    9.38988e+05   -3.83173e+06   -3.75755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.00950e+02   -1.26496e+01    5.06937e-06

           Step           Time
       18725000    37450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51020e+03    2.60388e+04    1.74769e+04    1.58257e+03   -4.39640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23276e+03    1.52263e+05    7.97029e+05   -4.44586e+04   -5.77585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20460e+04   -4.78053e+06    9.35461e+05   -3.84506e+06   -3.75752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.01888e+02    2.22519e+01    5.00028e-06

           Step           Time
       18730000    37460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57083e+03    2.64826e+04    1.78379e+04    1.67304e+03   -4.38675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15315e+03    1.51518e+05    7.99728e+05   -4.44524e+04   -5.77519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22771e+04   -4.77679e+06    9.39313e+05   -3.83748e+06   -3.75749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.01832e+02    6.11881e+01    5.05369e-06

           Step           Time
       18735000    37470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52584e+03    2.54197e+04    1.76017e+04    1.54145e+03   -4.30179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01533e+03    1.51641e+05    7.98519e+05   -4.44315e+04   -5.77415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21464e+04   -4.77847e+06    9.35300e+05   -3.84317e+06   -3.75751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.01643e+02   -8.15654e+00    5.06572e-06

           Step           Time
       18740000    37480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22282e+03    2.59540e+04    1.78190e+04    1.53780e+03   -4.38157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13545e+03    1.51297e+05    7.94543e+05   -4.44104e+04   -5.76565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21529e+04   -4.77378e+06    9.36776e+05   -3.83701e+06   -3.75751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.01452e+02   -1.11909e+01    5.15494e-06

           Step           Time
       18745000    37490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26750e+03    2.58661e+04    1.77072e+04    1.67513e+03   -4.45003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30207e+03    1.51342e+05    7.99347e+05   -4.43751e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23762e+04   -4.77603e+06    9.38658e+05   -3.83737e+06   -3.75746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.01132e+02    3.38987e+01    5.12352e-06

           Step           Time
       18750000    37500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59557e+03    2.59251e+04    1.76987e+04    1.59585e+03   -4.33864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89294e+03    1.51016e+05    7.97156e+05   -4.43828e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20335e+04   -4.77688e+06    9.38434e+05   -3.83844e+06   -3.75740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.01201e+02   -2.81026e+01    5.20453e-06

           Step           Time
       18755000    37510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74150e+03    2.59663e+04    1.78556e+04    1.77354e+03   -4.36733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07843e+03    1.50867e+05    7.95220e+05   -4.44734e+04   -5.77079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19341e+04   -4.77820e+06    9.35133e+05   -3.84306e+06   -3.75737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.02023e+02   -2.05386e+01    5.09750e-06

           Step           Time
       18760000    37520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58480e+03    2.62687e+04    1.78353e+04    1.53388e+03   -4.49966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09026e+03    1.50908e+05    8.00554e+05   -4.44669e+04   -5.77769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21038e+04   -4.77977e+06    9.38750e+05   -3.84102e+06   -3.75736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.01964e+02    4.99821e+01    5.16556e-06

           Step           Time
       18765000    37530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46966e+03    2.57478e+04    1.78227e+04    1.54798e+03   -4.44305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07407e+03    1.51337e+05    7.95322e+05   -4.43671e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24149e+04   -4.77343e+06    9.35628e+05   -3.83780e+06   -3.75738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.01059e+02   -2.71604e+01    5.15188e-06

           Step           Time
       18770000    37540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34150e+03    2.60014e+04    1.76691e+04    1.63609e+03   -4.45002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05422e+03    1.51223e+05    7.97584e+05   -4.44942e+04   -5.77584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22434e+04   -4.78103e+06    9.36260e+05   -3.84476e+06   -3.75734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.02212e+02    2.59043e+01    5.11225e-06

           Step           Time
       18775000    37550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32947e+03    2.62384e+04    1.76448e+04    1.70876e+03   -4.38931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99484e+03    1.51472e+05    7.96606e+05   -4.44281e+04   -5.77022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21456e+04   -4.77590e+06    9.38286e+05   -3.83762e+06   -3.75743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.01612e+02    8.87325e+00    5.16139e-06

           Step           Time
       18780000    37560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44637e+03    2.62793e+04    1.76333e+04    1.58761e+03   -4.39765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10616e+03    1.51704e+05    7.96933e+05   -4.44151e+04   -5.77074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26435e+04   -4.77522e+06    9.36550e+05   -3.83867e+06   -3.75730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.01494e+02    1.50540e+01    5.05288e-06

           Step           Time
       18785000    37570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44336e+03    2.56557e+04    1.79220e+04    1.54740e+03   -4.56014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11654e+03    1.51750e+05    7.91606e+05   -4.43919e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22763e+04   -4.77946e+06    9.35663e+05   -3.84380e+06   -3.75734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.01284e+02   -6.38387e+01    5.07555e-06

           Step           Time
       18790000    37580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44236e+03    2.61768e+04    1.77994e+04    1.58674e+03   -4.45782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12541e+03    1.51149e+05    7.97010e+05   -4.43942e+04   -5.77118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23059e+04   -4.77643e+06    9.36719e+05   -3.83971e+06   -3.75726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.01305e+02    1.68470e+01    5.06835e-06

           Step           Time
       18795000    37590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56098e+03    2.61231e+04    1.76340e+04    1.66348e+03   -4.44881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14196e+03    1.51117e+05    7.91231e+05   -4.43807e+04   -5.76300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20384e+04   -4.77432e+06    9.36347e+05   -3.83797e+06   -3.75736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01182e+02   -7.84503e+01    5.07989e-06

           Step           Time
       18800000    37600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35521e+03    2.61338e+04    1.74753e+04    1.58603e+03   -4.35585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02220e+03    1.51181e+05    7.97034e+05   -4.44847e+04   -5.77509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19723e+04   -4.78117e+06    9.36897e+05   -3.84427e+06   -3.75727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.02125e+02    1.69403e+00    5.11467e-06

           Step           Time
       18805000    37610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19189e+03    2.57003e+04    1.76034e+04    1.59659e+03   -4.51411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11377e+03    1.51454e+05    7.96543e+05   -4.43456e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20360e+04   -4.78063e+06    9.35645e+05   -3.84498e+06   -3.75724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.00865e+02   -5.03630e+01    5.14977e-06

           Step           Time
       18810000    37620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21121e+03    2.62013e+04    1.77950e+04    1.46537e+03   -4.41491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13324e+03    1.51086e+05    7.92722e+05   -4.43846e+04   -5.76477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22024e+04   -4.77476e+06    9.37938e+05   -3.83682e+06   -3.75725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.01218e+02   -2.22854e+01    5.07150e-06

           Step           Time
       18815000    37630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71766e+03    2.62335e+04    1.77615e+04    1.75840e+03   -4.47449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16864e+03    1.51568e+05    7.99024e+05   -4.44523e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22633e+04   -4.77550e+06    9.37219e+05   -3.83828e+06   -3.75714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.01831e+02    5.29390e+01    5.15475e-06

           Step           Time
       18820000    37640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39798e+03    2.59496e+04    1.76580e+04    1.63167e+03   -4.33935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23551e+03    1.51289e+05    7.91085e+05   -4.43144e+04   -5.76720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23148e+04   -4.77829e+06    9.34732e+05   -3.84356e+06   -3.75719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.00583e+02   -8.56411e+01    5.04044e-06

           Step           Time
       18825000    37650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36604e+03    2.57023e+04    1.77366e+04    1.58104e+03   -4.41109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15866e+03    1.50931e+05    7.96093e+05   -4.43947e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19452e+04   -4.77783e+06    9.35089e+05   -3.84274e+06   -3.75719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.01309e+02   -2.05585e+01    5.06677e-06

           Step           Time
       18830000    37660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55106e+03    2.57256e+04    1.75886e+04    1.64960e+03   -4.49438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05277e+03    1.50844e+05    7.94055e+05   -4.44728e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18637e+04   -4.77764e+06    9.37385e+05   -3.84025e+06   -3.75718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.02018e+02   -2.33225e+01    5.27604e-06

           Step           Time
       18835000    37670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75912e+03    2.59360e+04    1.77120e+04    1.58723e+03   -4.22998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06128e+03    1.50775e+05    7.97748e+05   -4.44102e+04   -5.76971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22625e+04   -4.77451e+06    9.36847e+05   -3.83766e+06   -3.75713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.01449e+02   -1.00002e+00    5.12272e-06

           Step           Time
       18840000    37680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15472e+03    2.60351e+04    1.77430e+04    1.67199e+03   -4.33935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14215e+03    1.51603e+05    7.99670e+05   -4.44775e+04   -5.77475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23833e+04   -4.77716e+06    9.36627e+05   -3.84053e+06   -3.75701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.02060e+02    7.19935e+01    5.08282e-06

           Step           Time
       18845000    37690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42890e+03    2.61467e+04    1.78121e+04    1.60482e+03   -4.52002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03979e+03    1.51039e+05    7.98843e+05   -4.43751e+04   -5.77520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22482e+04   -4.77893e+06    9.36501e+05   -3.84243e+06   -3.75712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.01131e+02   -1.79258e+01    5.06312e-06

           Step           Time
       18850000    37700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40341e+03    2.57645e+04    1.77248e+04    1.62290e+03   -4.44893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91713e+03    1.50900e+05    7.96798e+05   -4.44078e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23362e+04   -4.77920e+06    9.36518e+05   -3.84268e+06   -3.75712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.01428e+02   -4.18996e+01    5.07780e-06

Writing checkpoint, step 18850900 at Mon Mar 25 03:36:56 2024


           Step           Time
       18855000    37710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65105e+03    2.60574e+04    1.76452e+04    1.46274e+03   -4.51430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97335e+03    1.51372e+05    7.96664e+05   -4.43729e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23638e+04   -4.77331e+06    9.39052e+05   -3.83426e+06   -3.75706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.01111e+02    7.30563e+00    5.20219e-06

           Step           Time
       18860000    37720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41056e+03    2.61367e+04    1.77030e+04    1.57217e+03   -4.43098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08428e+03    1.51812e+05    7.93131e+05   -4.43882e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21529e+04   -4.77603e+06    9.35190e+05   -3.84084e+06   -3.75705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.01250e+02   -6.30106e+01    5.06663e-06

           Step           Time
       18865000    37730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54366e+03    2.58211e+04    1.75735e+04    1.65609e+03   -4.37437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18568e+03    1.51432e+05    7.94110e+05   -4.44134e+04   -5.77134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19945e+04   -4.77981e+06    9.33156e+05   -3.84665e+06   -3.75698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11822e+02   -2.01479e+02   -6.18772e+01    5.00998e-06

           Step           Time
       18870000    37740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98957e+03    2.59232e+04    1.76266e+04    1.55889e+03   -4.32997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19016e+03    1.50960e+05    7.98957e+05   -4.44249e+04   -5.77573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21242e+04   -4.78016e+06    9.34014e+05   -3.84614e+06   -3.75697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.01582e+02    3.59932e+01    4.90052e-06

           Step           Time
       18875000    37750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26189e+03    2.61930e+04    1.76553e+04    1.50713e+03   -4.22756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13229e+03    1.51300e+05    7.96142e+05   -4.43658e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22957e+04   -4.77687e+06    9.37390e+05   -3.83948e+06   -3.75696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.01047e+02   -1.50150e+01    5.11057e-06

           Step           Time
       18880000    37760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46988e+03    2.60422e+04    1.77950e+04    1.58975e+03   -4.31315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24343e+03    1.51481e+05    7.94675e+05   -4.43508e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19114e+04   -4.77607e+06    9.40099e+05   -3.83597e+06   -3.75696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14142e+02   -2.00912e+02   -2.06188e+01    5.14740e-06

           Step           Time
       18885000    37770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74324e+03    2.59478e+04    1.76042e+04    1.63593e+03   -4.37656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05700e+03    1.51252e+05    7.94914e+05   -4.44780e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21106e+04   -4.77780e+06    9.38423e+05   -3.83938e+06   -3.75693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.02064e+02    4.69855e+00    5.28751e-06

           Step           Time
       18890000    37780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33907e+03    2.60546e+04    1.76367e+04    1.56916e+03   -4.43001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19939e+03    1.51448e+05    7.99119e+05   -4.44048e+04   -5.77799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22893e+04   -4.78117e+06    9.35884e+05   -3.84529e+06   -3.75692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.01401e+02    2.27757e+01    5.07136e-06

           Step           Time
       18895000    37790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56659e+03    2.64536e+04    1.79031e+04    1.60953e+03   -4.42262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05689e+03    1.50871e+05    7.95483e+05   -4.43645e+04   -5.76721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23470e+04   -4.77371e+06    9.37010e+05   -3.83670e+06   -3.75693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01036e+02   -2.69603e+01    5.03409e-06

           Step           Time
       18900000    37800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68350e+03    2.58152e+04    1.77340e+04    1.58335e+03   -4.32569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11765e+03    1.51395e+05    8.00272e+05   -4.43688e+04   -5.77570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21215e+04   -4.77768e+06    9.35398e+05   -3.84228e+06   -3.75687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.01075e+02    1.53030e+01    5.06950e-06

           Step           Time
       18905000    37810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49325e+03    2.58352e+04    1.77181e+04    1.61016e+03   -4.51556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20331e+03    1.51374e+05    7.93360e+05   -4.44178e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23230e+04   -4.77652e+06    9.35924e+05   -3.84059e+06   -3.75687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.01519e+02   -4.50805e+01    5.11662e-06

           Step           Time
       18910000    37820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57442e+03    2.55321e+04    1.78224e+04    1.62703e+03   -4.44681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17520e+03    1.51705e+05    7.97518e+05   -4.43738e+04   -5.77383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21635e+04   -4.77854e+06    9.36748e+05   -3.84179e+06   -3.75687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01120e+02   -5.43828e+00    5.04169e-06

           Step           Time
       18915000    37830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45041e+03    2.54348e+04    1.77839e+04    1.60010e+03   -4.45128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13210e+03    1.51705e+05    7.97631e+05   -4.44599e+04   -5.77621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23482e+04   -4.78104e+06    9.38442e+05   -3.84260e+06   -3.75684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.01901e+02   -1.96609e+00    5.04203e-06

           Step           Time
       18920000    37840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46610e+03    2.57872e+04    1.77152e+04    1.63203e+03   -4.36701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29250e+03    1.50919e+05    8.00468e+05   -4.44619e+04   -5.77692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19292e+04   -4.77954e+06    9.34945e+05   -3.84459e+06   -3.75678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.01918e+02    9.56133e+01    5.00383e-06

           Step           Time
       18925000    37850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52992e+03    2.61443e+04    1.75430e+04    1.59544e+03   -4.50112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14417e+03    1.51211e+05    7.93736e+05   -4.43916e+04   -5.76430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23984e+04   -4.77289e+06    9.35094e+05   -3.83780e+06   -3.75674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.01281e+02    7.51079e+00    5.09580e-06

           Step           Time
       18930000    37860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51338e+03    2.58946e+04    1.77190e+04    1.53220e+03   -4.47236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04400e+03    1.51670e+05    7.98223e+05   -4.44300e+04   -5.77544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21213e+04   -4.77963e+06    9.32624e+05   -3.84701e+06   -3.75672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11644e+02   -2.01629e+02    2.30045e+00    5.02864e-06

           Step           Time
       18935000    37870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44033e+03    2.58482e+04    1.75748e+04    1.53328e+03   -4.41665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09819e+03    1.50878e+05    7.94990e+05   -4.43402e+04   -5.76543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22004e+04   -4.77363e+06    9.33687e+05   -3.83994e+06   -3.75679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12000e+02   -2.00816e+02   -3.12620e+01    5.06926e-06

           Step           Time
       18940000    37880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62352e+03    2.62643e+04    1.78478e+04    1.53289e+03   -4.39375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16767e+03    1.50422e+05    7.99186e+05   -4.44367e+04   -5.77513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22649e+04   -4.77865e+06    9.38924e+05   -3.83972e+06   -3.75673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.01690e+02    5.14514e+01    5.08062e-06

           Step           Time
       18945000    37890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60901e+03    2.63703e+04    1.77707e+04    1.65211e+03   -4.37204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17909e+03    1.50787e+05    7.98832e+05   -4.44281e+04   -5.77127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22835e+04   -4.77459e+06    9.37548e+05   -3.83704e+06   -3.75670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01611e+02    4.30207e+01    5.04021e-06

           Step           Time
       18950000    37900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66770e+03    2.60397e+04    1.74895e+04    1.67397e+03   -4.39288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13494e+03    1.51104e+05    7.95232e+05   -4.44145e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21945e+04   -4.77903e+06    9.41047e+05   -3.83798e+06   -3.75671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14459e+02   -2.01489e+02   -2.99532e+01    5.24893e-06

           Step           Time
       18955000    37910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56115e+03    2.56861e+04    1.75942e+04    1.56901e+03   -4.45596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05167e+03    1.51295e+05    7.97542e+05   -4.44380e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26724e+04   -4.77640e+06    9.38884e+05   -3.83752e+06   -3.75674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.01701e+02    2.71587e+01    5.08826e-06

           Step           Time
       18960000    37920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63964e+03    2.62554e+04    1.76254e+04    1.62609e+03   -4.33465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31957e+03    1.50296e+05    7.94602e+05   -4.43460e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23291e+04   -4.77692e+06    9.41475e+05   -3.83545e+06   -3.75672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14602e+02   -2.00869e+02   -2.25141e+01    5.08860e-06

           Step           Time
       18965000    37930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37259e+03    2.61176e+04    1.78113e+04    1.55608e+03   -4.27481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19465e+03    1.51408e+05    7.94072e+05   -4.43880e+04   -5.76596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23072e+04   -4.77378e+06    9.34391e+05   -3.83939e+06   -3.75660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.01249e+02   -2.82044e+01    5.13929e-06

           Step           Time
       18970000    37940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42661e+03    2.57988e+04    1.75818e+04    1.63774e+03   -4.47335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17589e+03    1.51081e+05    7.93106e+05   -4.44453e+04   -5.76702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21853e+04   -4.77695e+06    9.35554e+05   -3.84139e+06   -3.75663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.01768e+02   -2.04442e+01    5.04328e-06

           Step           Time
       18975000    37950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67833e+03    2.60459e+04    1.74508e+04    1.58911e+03   -4.39869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05776e+03    1.51007e+05    7.99625e+05   -4.43926e+04   -5.77665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18940e+04   -4.78009e+06    9.36159e+05   -3.84393e+06   -3.75659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.01290e+02   -9.58864e+00    5.05139e-06

           Step           Time
       18980000    37960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27524e+03    2.64182e+04    1.76809e+04    1.63893e+03   -4.36803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09932e+03    1.50657e+05    7.94618e+05   -4.43095e+04   -5.76707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21866e+04   -4.77517e+06    9.39121e+05   -3.83605e+06   -3.75658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13815e+02   -2.00538e+02   -1.11585e+01    4.97833e-06

           Step           Time
       18985000    37970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56971e+03    2.61492e+04    1.78115e+04    1.70106e+03   -4.47385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19698e+03    1.51280e+05    7.92743e+05   -4.44123e+04   -5.76388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19696e+04   -4.77335e+06    9.36687e+05   -3.83666e+06   -3.75651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01468e+02   -3.12969e+01    5.16132e-06

           Step           Time
       18990000    37980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16505e+03    2.62909e+04    1.77711e+04    1.61061e+03   -4.46674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15843e+03    1.50712e+05    7.93806e+05   -4.43752e+04   -5.77009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24292e+04   -4.77899e+06    9.37285e+05   -3.84170e+06   -3.75652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.01133e+02   -4.41847e+01    4.99607e-06

           Step           Time
       18995000    37990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64418e+03    2.58042e+04    1.75333e+04    1.51755e+03   -4.44564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20043e+03    1.50512e+05    7.97046e+05   -4.43876e+04   -5.77412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22018e+04   -4.78050e+06    9.36429e+05   -3.84407e+06   -3.75649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.01245e+02   -2.65900e+01    5.04613e-06

           Step           Time
       19000000    38000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10176e+03    2.61755e+04    1.77138e+04    1.69968e+03   -4.47366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18277e+03    1.51101e+05    7.97586e+05   -4.44305e+04   -5.77240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20777e+04   -4.77766e+06    9.36531e+05   -3.84113e+06   -3.75642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.01634e+02    3.63507e+01    4.93764e-06

           Step           Time
       19005000    38010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45697e+03    2.57733e+04    1.76639e+04    1.56605e+03   -4.41333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20846e+03    1.50900e+05    7.95161e+05   -4.43803e+04   -5.76963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20940e+04   -4.77760e+06    9.35662e+05   -3.84194e+06   -3.75646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.01178e+02   -6.93532e+00    5.07382e-06

           Step           Time
       19010000    38020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47821e+03    2.65359e+04    1.75666e+04    1.56354e+03   -4.41526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02753e+03    1.51186e+05    7.95240e+05   -4.44088e+04   -5.76661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21907e+04   -4.77365e+06    9.36919e+05   -3.83673e+06   -3.75641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.01437e+02   -7.16963e+00    5.04419e-06

           Step           Time
       19015000    38030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57617e+03    2.60790e+04    1.77016e+04    1.57139e+03   -4.32688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02725e+03    1.50916e+05    7.98029e+05   -4.44599e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21752e+04   -4.77539e+06    9.33899e+05   -3.84149e+06   -3.75638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.01900e+02    4.36320e+01    5.13087e-06

           Step           Time
       19020000    38040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24856e+03    2.60898e+04    1.75917e+04    1.60238e+03   -4.27061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98072e+03    1.50807e+05    7.98213e+05   -4.44735e+04   -5.77842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17702e+04   -4.78386e+06    9.36832e+05   -3.84702e+06   -3.75629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.02023e+02    1.36187e+01    5.01381e-06

           Step           Time
       19025000    38050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31954e+03    2.59222e+04    1.74286e+04    1.54432e+03   -4.35225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16649e+03    1.50465e+05    7.93808e+05   -4.44640e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22209e+04   -4.77939e+06    9.39193e+05   -3.84020e+06   -3.75634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13839e+02   -2.01938e+02   -2.85179e+01    5.03985e-06

           Step           Time
       19030000    38060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48443e+03    2.62793e+04    1.75385e+04    1.56525e+03   -4.34775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06675e+03    1.50614e+05    7.95296e+05   -4.43766e+04   -5.76879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19438e+04   -4.77672e+06    9.35086e+05   -3.84164e+06   -3.75623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.01145e+02   -3.28236e+01    4.89009e-06

           Step           Time
       19035000    38070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34060e+03    2.62489e+04    1.74496e+04    1.49084e+03   -4.32462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18308e+03    1.50437e+05    7.96772e+05   -4.43844e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21217e+04   -4.77710e+06    9.34528e+05   -3.84258e+06   -3.75615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.01216e+02   -1.33170e+01    4.95934e-06

           Step           Time
       19040000    38080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44377e+03    2.61321e+04    1.75355e+04    1.64349e+03   -4.45340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11956e+03    1.50616e+05    7.95657e+05   -4.44423e+04   -5.77396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19134e+04   -4.78179e+06    9.35472e+05   -3.84632e+06   -3.75619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.01741e+02   -1.88779e+01    4.96207e-06

           Step           Time
       19045000    38090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79694e+03    2.65220e+04    1.76158e+04    1.67867e+03   -4.34945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95542e+03    1.50309e+05    7.95333e+05   -4.43998e+04   -5.76433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22331e+04   -4.77164e+06    9.36020e+05   -3.83562e+06   -3.75617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.01355e+02   -7.69336e+00    4.95295e-06

           Step           Time
       19050000    38100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41540e+03    2.59451e+04    1.78092e+04    1.56745e+03   -4.41960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24297e+03    1.50716e+05    7.97621e+05   -4.44224e+04   -5.77586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21027e+04   -4.78129e+06    9.35322e+05   -3.84596e+06   -3.75611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.01560e+02    1.56177e+01    5.11468e-06

           Step           Time
       19055000    38110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36362e+03    2.61753e+04    1.74287e+04    1.63849e+03   -4.25910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09688e+03    1.50713e+05    8.01556e+05   -4.44784e+04   -5.77906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21997e+04   -4.78063e+06    9.36291e+05   -3.84434e+06   -3.75612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.02068e+02    5.79075e+01    4.98198e-06

           Step           Time
       19060000    38120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42176e+03    2.64658e+04    1.79119e+04    1.60167e+03   -4.39304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08414e+03    1.51074e+05    7.98362e+05   -4.44265e+04   -5.77495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24875e+04   -4.77836e+06    9.34730e+05   -3.84363e+06   -3.75605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.01598e+02    2.81807e+01    5.05494e-06

           Step           Time
       19065000    38130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35519e+03    2.58341e+04    1.74440e+04    1.65701e+03   -4.29419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05418e+03    1.50776e+05    7.98165e+05   -4.43440e+04   -5.76989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23327e+04   -4.77491e+06    9.35215e+05   -3.83970e+06   -3.75611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.00851e+02    4.77704e+00    5.09141e-06

Writing checkpoint, step 19066800 at Mon Mar 25 03:51:56 2024


           Step           Time
       19070000    38140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66485e+03    2.59803e+04    1.75286e+04    1.56848e+03   -4.40635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21351e+03    1.50757e+05    7.91009e+05   -4.43626e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25067e+04   -4.77622e+06    9.40019e+05   -3.83620e+06   -3.75602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14115e+02   -2.01018e+02   -1.05609e+02    5.05262e-06

           Step           Time
       19075000    38150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30185e+03    2.64915e+04    1.78680e+04    1.67545e+03   -4.55449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13763e+03    1.50274e+05    8.00832e+05   -4.43425e+04   -5.77456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22730e+04   -4.77660e+06    9.36713e+05   -3.83989e+06   -3.75599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.00837e+02    3.62568e+01    4.87916e-06

           Step           Time
       19080000    38160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62660e+03    2.56264e+04    1.77533e+04    1.59247e+03   -4.45833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09194e+03    1.50191e+05    7.96424e+05   -4.44275e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22908e+04   -4.77598e+06    9.40096e+05   -3.83588e+06   -3.75606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14141e+02   -2.01607e+02   -2.27667e+00    4.92722e-06

           Step           Time
       19085000    38170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32819e+03    2.62422e+04    1.77887e+04    1.60134e+03   -4.28070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19519e+03    1.50420e+05    7.97767e+05   -4.44601e+04   -5.77074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17461e+04   -4.77639e+06    9.36067e+05   -3.84032e+06   -3.75598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.01902e+02    3.17275e+01    4.98024e-06

           Step           Time
       19090000    38180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64888e+03    2.61438e+04    1.77405e+04    1.56913e+03   -4.42416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05991e+03    1.50754e+05    7.94674e+05   -4.44608e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20481e+04   -4.77629e+06    9.33431e+05   -3.84286e+06   -3.75591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.01908e+02   -1.22974e+01    4.94509e-06

           Step           Time
       19095000    38190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63098e+03    2.60757e+04    1.76074e+04    1.64776e+03   -4.36569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91879e+03    1.50456e+05    7.96479e+05   -4.44183e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23244e+04   -4.77514e+06    9.35766e+05   -3.83937e+06   -3.75592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.01523e+02   -1.09087e+01    4.96344e-06

           Step           Time
       19100000    38200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60540e+03    2.60839e+04    1.76388e+04    1.58557e+03   -4.45064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04572e+03    1.50656e+05    7.92452e+05   -4.44052e+04   -5.76662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19781e+04   -4.77744e+06    9.36507e+05   -3.84093e+06   -3.75594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.01404e+02   -8.42534e+01    4.94458e-06

           Step           Time
       19105000    38210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60966e+03    2.59559e+04    1.75828e+04    1.69020e+03   -4.46840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18916e+03    1.51095e+05    7.94961e+05   -4.44025e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27186e+04   -4.77236e+06    9.36260e+05   -3.83610e+06   -3.75591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.01380e+02    7.24011e+00    5.06141e-06

           Step           Time
       19110000    38220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72256e+03    2.55939e+04    1.76636e+04    1.64931e+03   -4.41135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04205e+03    1.50874e+05    7.96363e+05   -4.44585e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23808e+04   -4.77950e+06    9.36916e+05   -3.84259e+06   -3.75589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.01888e+02    1.30400e+00    4.99587e-06

           Step           Time
       19115000    38230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36222e+03    2.63649e+04    1.76153e+04    1.66092e+03   -4.61560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14527e+03    1.51154e+05    8.01819e+05   -4.44779e+04   -5.77837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16906e+04   -4.77965e+06    9.37304e+05   -3.84235e+06   -3.75584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.02064e+02    1.01266e+02    4.77806e-06

           Step           Time
       19120000    38240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53207e+03    2.57206e+04    1.76556e+04    1.57950e+03   -4.29013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03621e+03    1.50758e+05    7.94866e+05   -4.43798e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22321e+04   -4.77949e+06    9.36868e+05   -3.84262e+06   -3.75588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.01174e+02   -4.29761e+01    4.99858e-06

           Step           Time
       19125000    38250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57987e+03    2.63469e+04    1.76487e+04    1.60847e+03   -4.37093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00743e+03    1.50366e+05    7.95564e+05   -4.44142e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22743e+04   -4.77858e+06    9.38280e+05   -3.84030e+06   -3.75583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.01486e+02   -4.03542e+01    5.02154e-06

           Step           Time
       19130000    38260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27755e+03    2.60066e+04    1.76570e+04    1.58816e+03   -4.25707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14369e+03    1.50453e+05    7.96174e+05   -4.44165e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20509e+04   -4.78132e+06    9.37956e+05   -3.84337e+06   -3.75579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.01506e+02   -8.67758e+00    5.03111e-06

           Step           Time
       19135000    38270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89183e+03    2.63163e+04    1.78740e+04    1.54488e+03   -4.32504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02459e+03    1.50366e+05    7.97851e+05   -4.44517e+04   -5.77159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19637e+04   -4.77653e+06    9.38786e+05   -3.83774e+06   -3.75574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.01825e+02    2.80321e+01    5.02700e-06

           Step           Time
       19140000    38280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38971e+03    2.63571e+04    1.76770e+04    1.62370e+03   -4.41484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13339e+03    1.50478e+05    7.92692e+05   -4.43862e+04   -5.76354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21687e+04   -4.77382e+06    9.37132e+05   -3.83669e+06   -3.75572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.01232e+02   -3.18750e+01    5.07777e-06

           Step           Time
       19145000    38290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74981e+03    2.60831e+04    1.78056e+04    1.52702e+03   -4.43081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08796e+03    1.50401e+05    7.99567e+05   -4.44388e+04   -5.77355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24049e+04   -4.77680e+06    9.34078e+05   -3.84272e+06   -3.75565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.01709e+02    3.67464e+01    4.84953e-06

           Step           Time
       19150000    38300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13454e+03    2.58649e+04    1.77648e+04    1.58672e+03   -4.41635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08831e+03    1.50786e+05    8.00412e+05   -4.44563e+04   -5.77543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23603e+04   -4.77831e+06    9.36674e+05   -3.84164e+06   -3.75570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.01867e+02    7.90280e+01    4.92248e-06

           Step           Time
       19155000    38310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24743e+03    2.59285e+04    1.76839e+04    1.61030e+03   -4.50569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22677e+03    1.51394e+05    7.96010e+05   -4.44104e+04   -5.76993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24203e+04   -4.77632e+06    9.39381e+05   -3.83694e+06   -3.75570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.01451e+02    2.39158e+01    4.93349e-06

           Step           Time
       19160000    38320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36684e+03    2.58222e+04    1.76890e+04    1.56421e+03   -4.45386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28083e+03    1.50804e+05    7.94454e+05   -4.43542e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23980e+04   -4.77835e+06    9.36310e+05   -3.84204e+06   -3.75570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.00942e+02   -5.30571e+01    4.85505e-06

           Step           Time
       19165000    38330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48477e+03    2.61313e+04    1.77735e+04    1.57583e+03   -4.35779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96427e+03    1.50117e+05    7.93658e+05   -4.43930e+04   -5.76425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20998e+04   -4.77420e+06    9.36293e+05   -3.83790e+06   -3.75567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01294e+02   -3.63496e+01    4.95729e-06

           Step           Time
       19170000    38340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04200e+03    2.59865e+04    1.78854e+04    1.52046e+03   -4.42477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19544e+03    1.50495e+05    7.92264e+05   -4.43302e+04   -5.76496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20674e+04   -4.77626e+06    9.37399e+05   -3.83886e+06   -3.75570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.00726e+02   -5.68956e+01    5.04231e-06

           Step           Time
       19175000    38350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02092e+03    2.64205e+04    1.79138e+04    1.53551e+03   -4.50900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24404e+03    1.50319e+05    7.95571e+05   -4.43836e+04   -5.76612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23499e+04   -4.77364e+06    9.37193e+05   -3.83644e+06   -3.75562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.01209e+02    2.49674e+01    5.08271e-06

           Step           Time
       19180000    38360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56458e+03    2.63885e+04    1.77472e+04    1.54677e+03   -4.35090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13839e+03    1.50836e+05    7.94848e+05   -4.44390e+04   -5.76589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24029e+04   -4.77321e+06    9.37704e+05   -3.83551e+06   -3.75559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01710e+02    7.05170e+00    4.97292e-06

           Step           Time
       19185000    38370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58764e+03    2.64250e+04    1.76404e+04    1.55680e+03   -4.41091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95648e+03    1.50356e+05    7.97273e+05   -4.44218e+04   -5.77031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23089e+04   -4.77604e+06    9.38563e+05   -3.83747e+06   -3.75556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.01555e+02   -6.77109e-01    5.01844e-06

           Step           Time
       19190000    38380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47390e+03    2.62787e+04    1.77836e+04    1.50133e+03   -4.45298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15975e+03    1.51164e+05    7.94075e+05   -4.43913e+04   -5.76650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22501e+04   -4.77466e+06    9.40232e+05   -3.83443e+06   -3.75559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14186e+02   -2.01278e+02   -2.50445e+01    4.99917e-06

           Step           Time
       19195000    38390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82996e+03    2.58953e+04    1.76171e+04    1.57025e+03   -4.33426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10773e+03    1.50628e+05    7.95716e+05   -4.44530e+04   -5.76616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22145e+04   -4.77337e+06    9.35167e+05   -3.83820e+06   -3.75553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.01838e+02    1.15227e+01    4.93609e-06

           Step           Time
       19200000    38400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48322e+03    2.62610e+04    1.78527e+04    1.58640e+03   -4.45393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07286e+03    1.50169e+05    7.96008e+05   -4.44121e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20586e+04   -4.77981e+06    9.36782e+05   -3.84303e+06   -3.75556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.01467e+02   -2.27047e+01    5.07302e-06

           Step           Time
       19205000    38410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65683e+03    2.56983e+04    1.77494e+04    1.69294e+03   -4.45285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29902e+03    1.50747e+05    7.94607e+05   -4.43896e+04   -5.76742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21534e+04   -4.77566e+06    9.36912e+05   -3.83875e+06   -3.75558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.01263e+02   -2.06561e+01    5.00128e-06

           Step           Time
       19210000    38420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50607e+03    2.60387e+04    1.78969e+04    1.62293e+03   -4.37526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16741e+03    1.50500e+05    7.97262e+05   -4.43721e+04   -5.77057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20258e+04   -4.77630e+06    9.37182e+05   -3.83912e+06   -3.75552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.01105e+02   -3.41381e+01    4.96080e-06

           Step           Time
       19215000    38430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27437e+03    2.59053e+04    1.78115e+04    1.58738e+03   -4.40283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08968e+03    1.50651e+05    7.96735e+05   -4.44076e+04   -5.77324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20574e+04   -4.77994e+06    9.34104e+05   -3.84583e+06   -3.75552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.01426e+02   -1.32378e+01    5.02119e-06

           Step           Time
       19220000    38440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24568e+03    2.57333e+04    1.76883e+04    1.62349e+03   -4.28419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30391e+03    1.50475e+05    7.93793e+05   -4.44579e+04   -5.76719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21807e+04   -4.77688e+06    9.36430e+05   -3.84046e+06   -3.75552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.01882e+02   -1.59397e+01    5.09036e-06

           Step           Time
       19225000    38450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64218e+03    2.62112e+04    1.79196e+04    1.60307e+03   -4.48998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11153e+03    1.50694e+05    7.98719e+05   -4.44325e+04   -5.77032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23848e+04   -4.77396e+06    9.37293e+05   -3.83666e+06   -3.75545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.01652e+02    5.20988e+01    5.12033e-06

           Step           Time
       19230000    38460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70095e+03    2.63415e+04    1.76755e+04    1.59606e+03   -4.31342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04214e+03    1.49624e+05    7.91534e+05   -4.43874e+04   -5.76072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21357e+04   -4.77277e+06    9.36905e+05   -3.83586e+06   -3.75546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.01243e+02   -4.45569e+01    5.00001e-06

           Step           Time
       19235000    38470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78071e+03    2.62348e+04    1.77390e+04    1.60534e+03   -4.52814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96420e+03    1.50057e+05    7.94935e+05   -4.44069e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23780e+04   -4.78028e+06    9.37609e+05   -3.84267e+06   -3.75546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.01420e+02   -7.76029e+01    4.95539e-06

           Step           Time
       19240000    38480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44748e+03    2.61366e+04    1.77000e+04    1.62495e+03   -4.38388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12354e+03    1.50010e+05    7.99729e+05   -4.44162e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20271e+04   -4.77880e+06    9.38243e+05   -3.84056e+06   -3.75549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.01504e+02    4.07443e+01    4.96774e-06

           Step           Time
       19245000    38490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45371e+03    2.62825e+04    1.76057e+04    1.54792e+03   -4.35519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05518e+03    1.49588e+05    7.93620e+05   -4.43965e+04   -5.76545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22614e+04   -4.77579e+06    9.35582e+05   -3.84021e+06   -3.75542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01325e+02   -4.00065e+01    4.92711e-06

           Step           Time
       19250000    38500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38223e+03    2.58618e+04    1.77672e+04    1.50507e+03   -4.37239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08630e+03    1.50444e+05    7.94204e+05   -4.44233e+04   -5.76695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18740e+04   -4.77663e+06    9.38814e+05   -3.83781e+06   -3.75549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.01569e+02   -1.59127e+01    4.94397e-06

           Step           Time
       19255000    38510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39246e+03    2.55978e+04    1.75506e+04    1.46817e+03   -4.49660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23140e+03    1.51001e+05    7.96263e+05   -4.44680e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20008e+04   -4.78067e+06    9.35612e+05   -3.84506e+06   -3.75538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.01974e+02    1.87468e+01    4.87240e-06

           Step           Time
       19260000    38520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85455e+03    2.61699e+04    1.74334e+04    1.62609e+03   -4.49711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11787e+03    1.50806e+05    7.95618e+05   -4.44373e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23220e+04   -4.77600e+06    9.36365e+05   -3.83964e+06   -3.75535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01695e+02   -1.08938e+01    5.01578e-06

           Step           Time
       19265000    38530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28377e+03    2.62903e+04    1.77654e+04    1.67630e+03   -4.29634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20019e+03    1.49892e+05    7.95759e+05   -4.44399e+04   -5.77142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20775e+04   -4.77921e+06    9.35716e+05   -3.84350e+06   -3.75529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.01719e+02   -8.25558e+00    4.89812e-06

           Step           Time
       19270000    38540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70442e+03    2.63064e+04    1.75879e+04    1.53794e+03   -4.45595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98486e+03    1.49382e+05    7.95659e+05   -4.44492e+04   -5.76619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22670e+04   -4.77466e+06    9.35861e+05   -3.83880e+06   -3.75533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.01803e+02    7.00700e+00    4.88663e-06

           Step           Time
       19275000    38550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57352e+03    2.58538e+04    1.78389e+04    1.62368e+03   -4.30223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11867e+03    1.49875e+05    7.97394e+05   -4.44197e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24406e+04   -4.77890e+06    9.37248e+05   -3.84166e+06   -3.75533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.01535e+02   -2.98871e+01    4.84330e-06

Writing checkpoint, step 19276400 at Mon Mar 25 04:06:56 2024


           Step           Time
       19280000    38560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72537e+03    2.58279e+04    1.79407e+04    1.58676e+03   -4.36328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30655e+03    1.50116e+05    7.97574e+05   -4.43973e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22270e+04   -4.77621e+06    9.36566e+05   -3.83965e+06   -3.75531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01333e+02   -1.77957e+00    4.97942e-06

           Step           Time
       19285000    38570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52375e+03    2.61247e+04    1.77733e+04    1.60706e+03   -4.35223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96473e+03    1.50636e+05    7.94976e+05   -4.43242e+04   -5.76209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21785e+04   -4.76998e+06    9.35848e+05   -3.83414e+06   -3.75526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.00671e+02   -2.40720e+00    4.76935e-06

           Step           Time
       19290000    38580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31839e+03    2.60484e+04    1.77891e+04    1.65067e+03   -4.26825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11246e+03    1.50368e+05    7.96585e+05   -4.43876e+04   -5.77024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24655e+04   -4.77656e+06    9.38032e+05   -3.83853e+06   -3.75530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.01245e+02    1.46636e+01    4.80316e-06

           Step           Time
       19295000    38590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10985e+03    2.58031e+04    1.76183e+04    1.63468e+03   -4.38318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14874e+03    1.50670e+05    7.96754e+05   -4.44048e+04   -5.77316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21641e+04   -4.78004e+06    9.37821e+05   -3.84222e+06   -3.75533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.01401e+02   -6.22052e+00    4.83506e-06

           Step           Time
       19300000    38600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61731e+03    2.59187e+04    1.75548e+04    1.66801e+03   -4.29636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15301e+03    1.50758e+05    7.95120e+05   -4.44301e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24192e+04   -4.77633e+06    9.38455e+05   -3.83787e+06   -3.75524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.01630e+02   -1.91768e+01    4.85970e-06

           Step           Time
       19305000    38610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10839e+03    2.57546e+04    1.75067e+04    1.58853e+03   -4.32497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10868e+03    1.50354e+05    7.97770e+05   -4.44121e+04   -5.77583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19922e+04   -4.78239e+06    9.35326e+05   -3.84706e+06   -3.75526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.01467e+02    1.75817e+01    4.75895e-06

           Step           Time
       19310000    38620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71761e+03    2.66490e+04    1.77058e+04    1.69794e+03   -4.38829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98628e+03    1.49974e+05    7.94783e+05   -4.44135e+04   -5.76910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21361e+04   -4.77725e+06    9.39315e+05   -3.83794e+06   -3.75517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.01480e+02   -4.79774e+01    4.77632e-06

           Step           Time
       19315000    38630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62972e+03    2.60186e+04    1.77639e+04    1.65940e+03   -4.33705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22050e+03    1.49817e+05    7.95655e+05   -4.44332e+04   -5.76736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77503e+06    9.34808e+05   -3.84022e+06   -3.75516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.01658e+02   -1.45913e+01    4.83038e-06

           Step           Time
       19320000    38640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44257e+03    2.64551e+04    1.77733e+04    1.60205e+03   -4.38681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16868e+03    1.49771e+05    7.96752e+05   -4.44332e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22600e+04   -4.77708e+06    9.34628e+05   -3.84245e+06   -3.75509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.01659e+02    1.27548e-01    4.73521e-06

           Step           Time
       19325000    38650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50412e+03    2.60080e+04    1.75045e+04    1.59135e+03   -4.44183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07273e+03    1.50471e+05    7.92345e+05   -4.43730e+04   -5.76384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19347e+04   -4.77522e+06    9.35302e+05   -3.83992e+06   -3.75515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.01113e+02   -7.66291e+01    4.87393e-06

           Step           Time
       19330000    38660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60358e+03    2.64869e+04    1.77008e+04    1.67763e+03   -4.35895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09692e+03    1.50180e+05    7.96845e+05   -4.43910e+04   -5.76757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21746e+04   -4.77356e+06    9.35425e+05   -3.83813e+06   -3.75514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01276e+02    1.63754e+00    4.75113e-06

           Step           Time
       19335000    38670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40226e+03    2.62164e+04    1.76155e+04    1.55506e+03   -4.34720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16114e+03    1.50040e+05    7.94446e+05   -4.43885e+04   -5.76629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20315e+04   -4.77556e+06    9.38814e+05   -3.83675e+06   -3.75513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.01253e+02   -3.08911e+01    4.86299e-06

           Step           Time
       19340000    38680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54114e+03    2.58264e+04    1.76024e+04    1.67255e+03   -4.29569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04446e+03    1.49881e+05    7.94628e+05   -4.44390e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21372e+04   -4.78196e+06    9.34047e+05   -3.84791e+06   -3.75507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.01710e+02   -4.29612e+01    4.75628e-06

           Step           Time
       19345000    38690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63592e+03    2.60051e+04    1.74159e+04    1.59500e+03   -4.21368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19678e+03    1.50228e+05    7.98182e+05   -4.44566e+04   -5.77502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22204e+04   -4.78021e+06    9.38129e+05   -3.84208e+06   -3.75501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.01870e+02    2.09491e+01    4.75315e-06

           Step           Time
       19350000    38700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66529e+03    2.63858e+04    1.77829e+04    1.63791e+03   -4.29526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06776e+03    1.50008e+05    7.94636e+05   -4.44335e+04   -5.76781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21001e+04   -4.77625e+06    9.39429e+05   -3.83682e+06   -3.75502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.01661e+02   -2.17364e+01    4.83181e-06

           Step           Time
       19355000    38710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49659e+03    2.61071e+04    1.76554e+04    1.57123e+03   -4.44516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26763e+03    1.50252e+05    7.98409e+05   -4.43938e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22350e+04   -4.77640e+06    9.35530e+05   -3.84087e+06   -3.75499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.01301e+02    4.52473e+01    4.83346e-06

           Step           Time
       19360000    38720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74332e+03    2.60632e+04    1.76489e+04    1.64719e+03   -4.28086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17286e+03    1.50225e+05    7.94649e+05   -4.43213e+04   -5.76428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23587e+04   -4.77237e+06    9.36373e+05   -3.83600e+06   -3.75498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.00645e+02   -3.28441e+01    4.88004e-06

           Step           Time
       19365000    38730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32339e+03    2.57696e+04    1.76305e+04    1.63020e+03   -4.38602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16599e+03    1.50249e+05    7.95778e+05   -4.44299e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23475e+04   -4.78009e+06    9.36397e+05   -3.84370e+06   -3.75499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.01628e+02   -4.82779e+00    4.73707e-06

           Step           Time
       19370000    38740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36044e+03    2.58959e+04    1.77567e+04    1.50076e+03   -4.39270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13642e+03    1.50218e+05    7.98995e+05   -4.43936e+04   -5.77551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22375e+04   -4.78020e+06    9.36922e+05   -3.84328e+06   -3.75500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.01299e+02    4.06693e+01    4.75562e-06

           Step           Time
       19375000    38750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21609e+03    2.60782e+04    1.76846e+04    1.59009e+03   -4.33325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19959e+03    1.50295e+05    7.97063e+05   -4.43912e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18581e+04   -4.77646e+06    9.35862e+05   -3.84060e+06   -3.75491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.01278e+02   -1.26048e+01    4.75944e-06

           Step           Time
       19380000    38760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41728e+03    2.63353e+04    1.76416e+04    1.58995e+03   -4.43054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06373e+03    1.50720e+05    8.01032e+05   -4.44731e+04   -5.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21057e+04   -4.77976e+06    9.37631e+05   -3.84213e+06   -3.75491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.02020e+02    6.98631e+01    4.82651e-06

           Step           Time
       19385000    38770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37223e+03    2.57826e+04    1.76935e+04    1.58428e+03   -4.39705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16956e+03    1.51029e+05    7.93732e+05   -4.43585e+04   -5.76498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21186e+04   -4.77426e+06    9.33371e+05   -3.84089e+06   -3.75490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11894e+02   -2.00982e+02   -3.50698e+01    4.79407e-06

           Step           Time
       19390000    38780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37324e+03    2.59525e+04    1.76068e+04    1.60215e+03   -4.30246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20826e+03    1.50676e+05    7.96005e+05   -4.43445e+04   -5.76856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22496e+04   -4.77553e+06    9.37881e+05   -3.83765e+06   -3.75489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.00855e+02   -8.62265e+00    4.80247e-06

           Step           Time
       19395000    38790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63232e+03    2.58363e+04    1.78822e+04    1.65708e+03   -4.39967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10461e+03    1.50826e+05    7.93624e+05   -4.43591e+04   -5.76428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22313e+04   -4.77324e+06    9.42024e+05   -3.83122e+06   -3.75488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14785e+02   -2.00987e+02   -3.56616e+01    4.81248e-06

           Step           Time
       19400000    38800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35324e+03    2.60007e+04    1.76071e+04    1.59330e+03   -4.25556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00992e+03    1.50682e+05    7.94974e+05   -4.43615e+04   -5.76760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24734e+04   -4.77552e+06    9.36744e+05   -3.83878e+06   -3.75480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.01009e+02   -4.82256e+01    4.79066e-06

           Step           Time
       19405000    38810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49399e+03    2.61703e+04    1.78870e+04    1.72171e+03   -4.38841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17355e+03    1.50372e+05    7.98283e+05   -4.43991e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20680e+04   -4.77519e+06    9.37773e+05   -3.83742e+06   -3.75475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.01350e+02    5.95112e+01    4.77457e-06

           Step           Time
       19410000    38820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56047e+03    2.61971e+04    1.75881e+04    1.59845e+03   -4.35454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11108e+03    1.50563e+05    7.93194e+05   -4.43708e+04   -5.76496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22574e+04   -4.77461e+06    9.35941e+05   -3.83867e+06   -3.75476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01093e+02   -6.15646e+01    4.88255e-06

           Step           Time
       19415000    38830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48751e+03    2.60804e+04    1.75090e+04    1.71920e+03   -4.44969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26751e+03    1.50174e+05    7.98496e+05   -4.43860e+04   -5.76833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22762e+04   -4.77315e+06    9.36259e+05   -3.83689e+06   -3.75471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.01230e+02    4.23677e+01    4.75442e-06

           Step           Time
       19420000    38840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26217e+03    2.57156e+04    1.77693e+04    1.64982e+03   -4.45271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24493e+03    1.50466e+05    7.97668e+05   -4.43871e+04   -5.77347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20789e+04   -4.77946e+06    9.35743e+05   -3.84371e+06   -3.75470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.01241e+02    9.23615e-02    4.67923e-06

           Step           Time
       19425000    38850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47416e+03    2.58315e+04    1.76501e+04    1.52759e+03   -4.41494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07066e+03    1.50546e+05    8.01738e+05   -4.44327e+04   -5.77656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19242e+04   -4.77864e+06    9.37164e+05   -3.84148e+06   -3.75471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.01653e+02    8.31808e+01    4.79148e-06

           Step           Time
       19430000    38860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39708e+03    2.60969e+04    1.75649e+04    1.58031e+03   -4.45534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18263e+03    1.50520e+05    7.92446e+05   -4.44657e+04   -5.76516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21122e+04   -4.77618e+06    9.32606e+05   -3.84357e+06   -3.75465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11638e+02   -2.01953e+02   -3.18049e+01    4.84636e-06

           Step           Time
       19435000    38870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30939e+03    2.59165e+04    1.75710e+04    1.60223e+03   -4.30995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25352e+03    1.50980e+05    7.98949e+05   -4.44110e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22131e+04   -4.77774e+06    9.37581e+05   -3.84016e+06   -3.75465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.01457e+02    3.64380e+01    4.74368e-06

           Step           Time
       19440000    38880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60710e+03    2.58784e+04    1.77448e+04    1.51747e+03   -4.35207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18430e+03    1.50657e+05    7.90291e+05   -4.43765e+04   -5.76203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22849e+04   -4.77460e+06    9.38125e+05   -3.83647e+06   -3.75462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.01144e+02   -1.08819e+02    4.78409e-06

           Step           Time
       19445000    38890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49329e+03    2.62200e+04    1.76797e+04    1.55650e+03   -4.26798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07277e+03    1.50661e+05    7.94355e+05   -4.43948e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20461e+04   -4.77937e+06    9.37278e+05   -3.84210e+06   -3.75454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.01310e+02   -4.33088e+01    4.79956e-06

           Step           Time
       19450000    38900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27508e+03    2.63472e+04    1.77302e+04    1.58361e+03   -4.38369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06532e+03    1.51091e+05    7.91116e+05   -4.44042e+04   -5.76225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23710e+04   -4.77346e+06    9.38612e+05   -3.83485e+06   -3.75459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.01395e+02   -7.28135e+01    4.90306e-06

           Step           Time
       19455000    38910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45302e+03    2.52666e+04    1.77121e+04    1.68049e+03   -4.27145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08305e+03    1.51600e+05    7.96295e+05   -4.43883e+04   -5.76890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20485e+04   -4.77542e+06    9.33020e+05   -3.84240e+06   -3.75450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11777e+02   -2.01251e+02   -5.92667e+00    4.73265e-06

           Step           Time
       19460000    38920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68304e+03    2.62885e+04    1.76472e+04    1.57321e+03   -4.33758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18585e+03    1.50554e+05    7.97393e+05   -4.44478e+04   -5.77079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21726e+04   -4.77608e+06    9.36128e+05   -3.83995e+06   -3.75448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01791e+02    9.69247e+00    4.84787e-06

           Step           Time
       19465000    38930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34397e+03    2.59120e+04    1.78272e+04    1.65908e+03   -4.45834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08711e+03    1.51163e+05    7.97206e+05   -4.44276e+04   -5.77180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17763e+04   -4.77771e+06    9.37581e+05   -3.84013e+06   -3.75454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.01607e+02    1.44158e+01    4.84855e-06

           Step           Time
       19470000    38940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31704e+03    2.59741e+04    1.78344e+04    1.62802e+03   -4.31586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23725e+03    1.51460e+05    7.97794e+05   -4.43845e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19203e+04   -4.77601e+06    9.36844e+05   -3.83916e+06   -3.75442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.01217e+02    6.78527e+01    4.77986e-06

           Step           Time
       19475000    38950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29034e+03    2.53341e+04    1.77402e+04    1.60844e+03   -4.36500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06228e+03    1.50967e+05    7.96180e+05   -4.43901e+04   -5.77284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20607e+04   -4.78035e+06    9.32252e+05   -3.84810e+06   -3.75443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11520e+02   -2.01268e+02   -5.11613e+01    4.72960e-06

Writing checkpoint, step 19479300 at Mon Mar 25 04:21:56 2024


           Step           Time
       19480000    38960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57974e+03    2.61819e+04    1.76194e+04    1.56048e+03   -4.34473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16017e+03    1.50693e+05    7.96225e+05   -4.44045e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19262e+04   -4.77808e+06    9.34998e+05   -3.84308e+06   -3.75442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.01398e+02   -1.02368e+01    4.77052e-06

           Step           Time
       19485000    38970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36467e+03    2.61216e+04    1.77271e+04    1.65776e+03   -4.42450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16271e+03    1.51199e+05    7.96463e+05   -4.44165e+04   -5.77395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23154e+04   -4.77978e+06    9.36379e+05   -3.84340e+06   -3.75440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.01507e+02    1.11119e+01    4.78058e-06

           Step           Time
       19490000    38980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69982e+03    2.61844e+04    1.77756e+04    1.63032e+03   -4.40951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15358e+03    1.50695e+05    7.93764e+05   -4.43627e+04   -5.76491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20891e+04   -4.77369e+06    9.40325e+05   -3.83336e+06   -3.75441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14218e+02   -2.01019e+02   -3.27708e+01    4.83032e-06

           Step           Time
       19495000    38990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55150e+03    2.58262e+04    1.77313e+04    1.70333e+03   -4.40862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11312e+03    1.51054e+05    7.99875e+05   -4.43726e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23521e+04   -4.77438e+06    9.37662e+05   -3.83672e+06   -3.75434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.01109e+02    4.78397e+01    4.79016e-06

           Step           Time
       19500000    39000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43057e+03    2.58367e+04    1.75491e+04    1.57013e+03   -4.31159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17194e+03    1.51285e+05    7.99096e+05   -4.43533e+04   -5.77255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21472e+04   -4.77612e+06    9.36727e+05   -3.83940e+06   -3.75437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.00934e+02    1.77670e+01    4.78012e-06

           Step           Time
       19505000    39010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35024e+03    2.62142e+04    1.78189e+04    1.66135e+03   -4.37166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34751e+03    1.50430e+05    7.93502e+05   -4.43990e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20533e+04   -4.77775e+06    9.36346e+05   -3.84141e+06   -3.75432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01348e+02   -1.12437e+01    4.84137e-06

           Step           Time
       19510000    39020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73800e+03    2.55250e+04    1.77571e+04    1.64420e+03   -4.40908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05187e+03    1.50880e+05    7.97706e+05   -4.44363e+04   -5.77162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21434e+04   -4.77703e+06    9.36162e+05   -3.84086e+06   -3.75429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.01686e+02   -2.50839e+01    4.73710e-06

           Step           Time
       19515000    39030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50276e+03    2.58322e+04    1.77706e+04    1.68970e+03   -4.40491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22652e+03    1.50929e+05    7.96328e+05   -4.44268e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22453e+04   -4.77804e+06    9.36552e+05   -3.84149e+06   -3.75424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.01600e+02   -7.25316e+00    4.87710e-06

           Step           Time
       19520000    39040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62202e+03    2.60710e+04    1.78236e+04    1.63585e+03   -4.42164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04710e+03    1.51374e+05    7.92761e+05   -4.43879e+04   -5.76410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22177e+04   -4.77336e+06    9.35273e+05   -3.83808e+06   -3.75421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.01247e+02   -5.47931e+01    4.76196e-06

           Step           Time
       19525000    39050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78926e+03    2.58737e+04    1.77587e+04    1.66398e+03   -4.39898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06902e+03    1.51115e+05    7.98516e+05   -4.43916e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20184e+04   -4.77486e+06    9.36054e+05   -3.83880e+06   -3.75422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.01281e+02    9.91676e+00    4.77147e-06

           Step           Time
       19530000    39060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56333e+03    2.56354e+04    1.76517e+04    1.64345e+03   -4.27413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17229e+03    1.50908e+05    8.00128e+05   -4.45082e+04   -5.77747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20495e+04   -4.78050e+06    9.36102e+05   -3.84439e+06   -3.75418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.02339e+02    4.33492e+01    4.72125e-06

           Step           Time
       19535000    39070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39087e+03    2.58512e+04    1.77765e+04    1.60396e+03   -4.31875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08296e+03    1.50973e+05    7.95283e+05   -4.44114e+04   -5.76759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22288e+04   -4.77513e+06    9.33796e+05   -3.84133e+06   -3.75415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.01460e+02   -4.37667e+01    4.89352e-06

           Step           Time
       19540000    39080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39540e+03    2.59779e+04    1.76971e+04    1.58754e+03   -4.38030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16448e+03    1.50833e+05    7.96974e+05   -4.44082e+04   -5.76961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25208e+04   -4.77525e+06    9.34580e+05   -3.84067e+06   -3.75416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.01432e+02    2.35141e+01    4.99775e-06

           Step           Time
       19545000    39090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70691e+03    2.59648e+04    1.77522e+04    1.66879e+03   -4.37478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13709e+03    1.50675e+05    7.96700e+05   -4.43894e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21889e+04   -4.77749e+06    9.35696e+05   -3.84180e+06   -3.75412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.01261e+02   -2.65995e+01    4.83909e-06

           Step           Time
       19550000    39100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43005e+03    2.62343e+04    1.73492e+04    1.66783e+03   -4.27848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07613e+03    1.50464e+05    7.99194e+05   -4.43739e+04   -5.77490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19848e+04   -4.77915e+06    9.35740e+05   -3.84341e+06   -3.75411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.01121e+02    2.33961e+01    4.82681e-06

           Step           Time
       19555000    39110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52112e+03    2.63542e+04    1.77355e+04    1.67262e+03   -4.41584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98114e+03    1.50642e+05    7.97375e+05   -4.43621e+04   -5.76728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24815e+04   -4.77229e+06    9.36805e+05   -3.83549e+06   -3.75416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01014e+02   -1.10380e+01    4.78495e-06

           Step           Time
       19560000    39120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57447e+03    2.58720e+04    1.76201e+04    1.65522e+03   -4.21977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16488e+03    1.50561e+05    7.94087e+05   -4.43925e+04   -5.76370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23500e+04   -4.77243e+06    9.34791e+05   -3.83764e+06   -3.75406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.01290e+02   -7.09720e+00    4.85986e-06

           Step           Time
       19565000    39130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28109e+03    2.59117e+04    1.76472e+04    1.52959e+03   -4.42580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25782e+03    1.50762e+05    7.94233e+05   -4.44238e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18606e+04   -4.77626e+06    9.36121e+05   -3.84014e+06   -3.75403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.01573e+02    2.95990e-01    4.90970e-06

           Step           Time
       19570000    39140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43061e+03    2.60239e+04    1.78850e+04    1.51421e+03   -4.33119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23624e+03    1.50627e+05    7.99684e+05   -4.44361e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20917e+04   -4.77788e+06    9.36883e+05   -3.84100e+06   -3.75405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01684e+02    7.17100e+01    4.75946e-06

           Step           Time
       19575000    39150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34928e+03    2.59592e+04    1.79615e+04    1.79643e+03   -4.43289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19750e+03    1.50812e+05    7.98745e+05   -4.44459e+04   -5.77327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22012e+04   -4.77712e+06    9.37587e+05   -3.83954e+06   -3.75401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.01774e+02    3.36411e+01    4.91102e-06

           Step           Time
       19580000    39160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36533e+03    2.58962e+04    1.75342e+04    1.58259e+03   -4.39013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06034e+03    1.50817e+05    7.95055e+05   -4.43460e+04   -5.76643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24672e+04   -4.77439e+06    9.33961e+05   -3.84043e+06   -3.75396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.00869e+02   -3.11824e+01    4.79769e-06

           Step           Time
       19585000    39170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69061e+03    2.56965e+04    1.75920e+04    1.67645e+03   -4.30426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15763e+03    1.50751e+05    7.96777e+05   -4.44286e+04   -5.77163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23042e+04   -4.77772e+06    9.36954e+05   -3.84076e+06   -3.75397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.01616e+02    9.56375e+00    4.75418e-06

           Step           Time
       19590000    39180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34182e+03    2.54767e+04    1.79178e+04    1.60114e+03   -4.40227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17681e+03    1.50677e+05    7.98820e+05   -4.44687e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21170e+04   -4.77808e+06    9.33148e+05   -3.84493e+06   -3.75393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11819e+02   -2.01980e+02    4.04930e+01    4.80843e-06

           Step           Time
       19595000    39190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56744e+03    2.59295e+04    1.79178e+04    1.59710e+03   -4.29747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99999e+03    1.50359e+05    7.96701e+05   -4.44937e+04   -5.77406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18284e+04   -4.78095e+06    9.36511e+05   -3.84444e+06   -3.75390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.02207e+02   -4.33994e+00    4.72026e-06

           Step           Time
       19600000    39200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39699e+03    2.60899e+04    1.78145e+04    1.71250e+03   -4.39377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24666e+03    1.50704e+05    7.94291e+05   -4.43396e+04   -5.76300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21563e+04   -4.77133e+06    9.34842e+05   -3.83648e+06   -3.75384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.00810e+02   -3.43871e+00    4.80127e-06

           Step           Time
       19605000    39210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36441e+03    2.60925e+04    1.75949e+04    1.70067e+03   -4.10883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14156e+03    1.49829e+05    7.95423e+05   -4.43953e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19446e+04   -4.77788e+06    9.36678e+05   -3.84120e+06   -3.75386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.01314e+02   -3.06647e+01    4.79476e-06

           Step           Time
       19610000    39220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51188e+03    2.58693e+04    1.78312e+04    1.62727e+03   -4.32841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14641e+03    1.50981e+05    7.92101e+05   -4.44520e+04   -5.76396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22213e+04   -4.77445e+06    9.37800e+05   -3.83665e+06   -3.75380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.01829e+02   -2.97099e+01    4.88711e-06

           Step           Time
       19615000    39230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38719e+03    2.58707e+04    1.76449e+04    1.52971e+03   -4.29366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11071e+03    1.50813e+05    7.98531e+05   -4.44429e+04   -5.77282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19609e+04   -4.77770e+06    9.36134e+05   -3.84157e+06   -3.75382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.01746e+02    3.91973e+01    4.87170e-06

           Step           Time
       19620000    39240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34149e+03    2.65130e+04    1.77434e+04    1.70110e+03   -4.33770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11529e+03    1.50726e+05    7.94088e+05   -4.44208e+04   -5.76870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18947e+04   -4.77733e+06    9.39718e+05   -3.83762e+06   -3.75376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14015e+02   -2.01546e+02   -4.51982e+01    4.69370e-06

           Step           Time
       19625000    39250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50959e+03    2.59729e+04    1.75937e+04    1.56403e+03   -4.38373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11149e+03    1.50662e+05    7.98892e+05   -4.43518e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20390e+04   -4.77665e+06    9.35018e+05   -3.84164e+06   -3.75374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.00921e+02    2.04481e+01    4.87738e-06

           Step           Time
       19630000    39260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49657e+03    2.57788e+04    1.78618e+04    1.56997e+03   -4.35429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01115e+03    1.50772e+05    7.97834e+05   -4.44094e+04   -5.77338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23031e+04   -4.77851e+06    9.35905e+05   -3.84261e+06   -3.75372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.01442e+02   -2.14539e-02    4.82584e-06

           Step           Time
       19635000    39270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39490e+03    2.60610e+04    1.74905e+04    1.53495e+03   -4.28546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99345e+03    1.50077e+05    7.96837e+05   -4.43911e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22540e+04   -4.77895e+06    9.36421e+05   -3.84253e+06   -3.75371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.01277e+02   -4.17592e+01    4.78830e-06

           Step           Time
       19640000    39280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62607e+03    2.58624e+04    1.76131e+04    1.52278e+03   -4.28091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27966e+03    1.51106e+05    7.91405e+05   -4.43692e+04   -5.76515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22465e+04   -4.77614e+06    9.35642e+05   -3.84050e+06   -3.75361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.01078e+02   -6.90931e+01    4.70814e-06

           Step           Time
       19645000    39290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27204e+03    2.61727e+04    1.75936e+04    1.61836e+03   -4.35432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32537e+03    1.50962e+05    7.92673e+05   -4.44153e+04   -5.76641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24571e+04   -4.77610e+06    9.39471e+05   -3.83663e+06   -3.75363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13932e+02   -2.01496e+02   -5.06198e+00    4.77593e-06

           Step           Time
       19650000    39300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35383e+03    2.58091e+04    1.76879e+04    1.71901e+03   -4.37362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13266e+03    1.51031e+05    8.00723e+05   -4.44084e+04   -5.77994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21913e+04   -4.78207e+06    9.35446e+05   -3.84663e+06   -3.75357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.01434e+02    6.13279e+01    4.82042e-06

           Step           Time
       19655000    39310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26375e+03    2.58388e+04    1.77154e+04    1.64919e+03   -4.40315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25896e+03    1.51172e+05    7.96658e+05   -4.43892e+04   -5.77087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21881e+04   -4.77692e+06    9.39198e+05   -3.83772e+06   -3.75364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.01259e+02    1.08401e+01    4.97913e-06

           Step           Time
       19660000    39320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59865e+03    2.59741e+04    1.78593e+04    1.69313e+03   -4.44044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24166e+03    1.50588e+05    7.96605e+05   -4.44484e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23430e+04   -4.77475e+06    9.34638e+05   -3.84011e+06   -3.75354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.01796e+02    4.69400e+01    4.80974e-06

           Step           Time
       19665000    39330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54635e+03    2.61851e+04    1.78333e+04    1.68393e+03   -4.42086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01381e+03    1.50645e+05    7.98503e+05   -4.43834e+04   -5.77163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20970e+04   -4.77593e+06    9.37112e+05   -3.83882e+06   -3.75353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.01207e+02    1.41810e+01    4.77570e-06

           Step           Time
       19670000    39340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44736e+03    2.59614e+04    1.76689e+04    1.63342e+03   -4.35600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23491e+03    1.50759e+05    7.95421e+05   -4.43980e+04   -5.76756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21751e+04   -4.77501e+06    9.35001e+05   -3.84001e+06   -3.75347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.01339e+02   -1.59973e+01    4.70480e-06

           Step           Time
       19675000    39350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50107e+03    2.60882e+04    1.75418e+04    1.58120e+03   -4.36065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07156e+03    1.50951e+05    7.91963e+05   -4.43390e+04   -5.76791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22521e+04   -4.77866e+06    9.36274e+05   -3.84239e+06   -3.75354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.00805e+02   -1.01577e+02    4.88510e-06

Writing checkpoint, step 19677200 at Mon Mar 25 04:36:56 2024


           Step           Time
       19680000    39360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45019e+03    2.59068e+04    1.78358e+04    1.52115e+03   -4.41010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12937e+03    1.51081e+05    7.96213e+05   -4.43797e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23901e+04   -4.77610e+06    9.37951e+05   -3.83815e+06   -3.75356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.01173e+02   -1.34970e+01    4.99515e-06

           Step           Time
       19685000    39370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33296e+03    2.57372e+04    1.78075e+04    1.63312e+03   -4.36481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11795e+03    1.51167e+05    7.95425e+05   -4.44352e+04   -5.76789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23494e+04   -4.77512e+06    9.35292e+05   -3.83983e+06   -3.75348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01676e+02    2.12118e+01    4.88955e-06

           Step           Time
       19690000    39380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53031e+03    2.62185e+04    1.78645e+04    1.62529e+03   -4.37664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27655e+03    1.51527e+05    7.93892e+05   -4.43523e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20487e+04   -4.77594e+06    9.38153e+05   -3.83778e+06   -3.75345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.00926e+02   -3.35112e+01    4.75971e-06

           Step           Time
       19695000    39390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43308e+03    2.57279e+04    1.79393e+04    1.61346e+03   -4.35979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20082e+03    1.51071e+05    7.97172e+05   -4.43994e+04   -5.77381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20834e+04   -4.77933e+06    9.35515e+05   -3.84381e+06   -3.75346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.01352e+02   -1.04882e+01    4.80460e-06

           Step           Time
       19700000    39400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43541e+03    2.64388e+04    1.75878e+04    1.61563e+03   -4.29092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06554e+03    1.50891e+05    7.99349e+05   -4.44362e+04   -5.77624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18329e+04   -4.77976e+06    9.37690e+05   -3.84207e+06   -3.75342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.01685e+02    5.21137e+01    4.85482e-06

           Step           Time
       19705000    39410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38089e+03    2.64703e+04    1.77353e+04    1.55835e+03   -4.33365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18139e+03    1.51072e+05    7.99008e+05   -4.43700e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77419e+06    9.37370e+05   -3.83682e+06   -3.75335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01086e+02    4.56073e+01    4.95558e-06

           Step           Time
       19710000    39420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42655e+03    2.60981e+04    1.79431e+04    1.58924e+03   -4.45112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17123e+03    1.50919e+05    7.95868e+05   -4.44663e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22822e+04   -4.77799e+06    9.39141e+05   -3.83885e+06   -3.75338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.01958e+02    1.03923e+01    4.83965e-06

           Step           Time
       19715000    39430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61462e+03    2.56840e+04    1.76243e+04    1.65800e+03   -4.19148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98563e+03    1.51501e+05    7.93958e+05   -4.44299e+04   -5.76582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21509e+04   -4.77427e+06    9.37789e+05   -3.83648e+06   -3.75336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.01628e+02   -2.29213e+01    4.87578e-06

           Step           Time
       19720000    39440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46241e+03    2.60646e+04    1.77586e+04    1.59918e+03   -4.27779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18646e+03    1.50500e+05    7.94191e+05   -4.44537e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20498e+04   -4.77759e+06    9.36007e+05   -3.84159e+06   -3.75341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.01844e+02   -3.42755e+01    4.88267e-06

           Step           Time
       19725000    39450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32315e+03    2.60318e+04    1.77166e+04    1.59072e+03   -4.44852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24992e+03    1.50867e+05    7.96926e+05   -4.43433e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24497e+04   -4.77483e+06    9.36244e+05   -3.83859e+06   -3.75334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.00844e+02    2.64247e+01    4.75832e-06

           Step           Time
       19730000    39460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47696e+03    2.61551e+04    1.77225e+04    1.52277e+03   -4.36914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18588e+03    1.51451e+05    7.96401e+05   -4.43402e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20594e+04   -4.77448e+06    9.36182e+05   -3.83830e+06   -3.75325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.00816e+02    1.06465e+01    4.70281e-06

           Step           Time
       19735000    39470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47896e+03    2.62682e+04    1.77910e+04    1.57899e+03   -4.43911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14611e+03    1.50685e+05    7.94531e+05   -4.43998e+04   -5.76628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20773e+04   -4.77456e+06    9.37207e+05   -3.83735e+06   -3.75324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.01356e+02   -1.97994e+01    4.77675e-06

           Step           Time
       19740000    39480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53651e+03    2.60780e+04    1.76478e+04    1.66182e+03   -4.39926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08644e+03    1.51219e+05    7.95061e+05   -4.43403e+04   -5.76793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18533e+04   -4.77553e+06    9.37172e+05   -3.83836e+06   -3.75324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.00817e+02   -4.49613e+01    4.90889e-06

           Step           Time
       19745000    39490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60392e+03    2.58428e+04    1.76247e+04    1.55334e+03   -4.40787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10886e+03    1.50917e+05    7.97651e+05   -4.44290e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21798e+04   -4.77555e+06    9.35664e+05   -3.83989e+06   -3.75324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.01620e+02    3.10260e+01    4.81590e-06

           Step           Time
       19750000    39500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49758e+03    2.54585e+04    1.76311e+04    1.65345e+03   -4.29735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27860e+03    1.50817e+05    7.90116e+05   -4.43629e+04   -5.76550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18278e+04   -4.77888e+06    9.33552e+05   -3.84533e+06   -3.75327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11954e+02   -2.01022e+02   -9.63402e+01    4.76677e-06

           Step           Time
       19755000    39510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26724e+03    2.62865e+04    1.77682e+04    1.58042e+03   -4.43403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14824e+03    1.50512e+05    7.94411e+05   -4.43459e+04   -5.76342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21947e+04   -4.77203e+06    9.34845e+05   -3.83718e+06   -3.75318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.00867e+02   -1.60939e+01    4.95381e-06

           Step           Time
       19760000    39520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52755e+03    2.60243e+04    1.78154e+04    1.60162e+03   -4.27867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10760e+03    1.51901e+05    7.95973e+05   -4.44026e+04   -5.76605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23706e+04   -4.77141e+06    9.36423e+05   -3.83499e+06   -3.75317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.01381e+02    2.89120e+01    4.90035e-06

           Step           Time
       19765000    39530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49167e+03    2.58002e+04    1.78430e+04    1.61162e+03   -4.30532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32991e+03    1.51064e+05    7.93826e+05   -4.44139e+04   -5.76529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22080e+04   -4.77384e+06    9.37560e+05   -3.83628e+06   -3.75315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.01483e+02    4.63487e+00    4.81234e-06

           Step           Time
       19770000    39540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17812e+03    2.63999e+04    1.78194e+04    1.64675e+03   -4.43604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13130e+03    1.50870e+05    7.95400e+05   -4.43869e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22540e+04   -4.77513e+06    9.38106e+05   -3.83702e+06   -3.75317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.01239e+02   -1.06930e+01    4.82369e-06

           Step           Time
       19775000    39550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65312e+03    2.63492e+04    1.79866e+04    1.66990e+03   -4.27888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98523e+03    1.50051e+05    7.95578e+05   -4.43909e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21854e+04   -4.77370e+06    9.37077e+05   -3.83663e+06   -3.75306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01275e+02   -3.80180e+00    4.80682e-06

           Step           Time
       19780000    39560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57129e+03    2.61226e+04    1.75968e+04    1.49880e+03   -4.34439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18735e+03    1.50096e+05    8.02180e+05   -4.44623e+04   -5.77966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20295e+04   -4.78118e+06    9.37200e+05   -3.84398e+06   -3.75308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01922e+02    5.07585e+01    4.78111e-06

           Step           Time
       19785000    39570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53998e+03    2.64855e+04    1.78198e+04    1.63457e+03   -4.30850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25481e+03    1.50181e+05    7.95121e+05   -4.44364e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23042e+04   -4.77704e+06    9.38958e+05   -3.83808e+06   -3.75302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.01687e+02    1.26370e+01    4.81010e-06

           Step           Time
       19790000    39580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28312e+03    2.55611e+04    1.75275e+04    1.59036e+03   -4.33200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03054e+03    1.51667e+05    8.00926e+05   -4.43943e+04   -5.77679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23332e+04   -4.77860e+06    9.37133e+05   -3.84146e+06   -3.75307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.01306e+02    4.79047e+01    4.84642e-06

           Step           Time
       19795000    39590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35966e+03    2.59258e+04    1.75760e+04    1.49127e+03   -4.34694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21854e+03    1.50953e+05    7.92689e+05   -4.44139e+04   -5.76593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24902e+04   -4.77599e+06    9.37001e+05   -3.83899e+06   -3.75301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01483e+02   -2.71989e+01    4.86575e-06

           Step           Time
       19800000    39600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49345e+03    2.59257e+04    1.76360e+04    1.53668e+03   -4.24214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03200e+03    1.50895e+05    7.98948e+05   -4.44630e+04   -5.77681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22221e+04   -4.78083e+06    9.38471e+05   -3.84236e+06   -3.75297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.01929e+02    3.97488e+01    4.78800e-06

           Step           Time
       19805000    39610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58311e+03    2.57463e+04    1.76269e+04    1.53087e+03   -4.24437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06056e+03    1.50730e+05    7.94626e+05   -4.43941e+04   -5.76809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20166e+04   -4.77681e+06    9.36815e+05   -3.84000e+06   -3.75297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01304e+02   -1.68486e+01    4.94545e-06

           Step           Time
       19810000    39620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50411e+03    2.58915e+04    1.74799e+04    1.56156e+03   -4.14084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07425e+03    1.50808e+05    7.97872e+05   -4.43821e+04   -5.77309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25049e+04   -4.77792e+06    9.35049e+05   -3.84287e+06   -3.75287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.01195e+02    5.99066e+00    4.78688e-06

           Step           Time
       19815000    39630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49199e+03    2.58545e+04    1.76825e+04    1.55909e+03   -4.29032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09329e+03    1.50699e+05    8.00012e+05   -4.44460e+04   -5.77517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21560e+04   -4.77835e+06    9.37375e+05   -3.84098e+06   -3.75290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.01775e+02    5.71385e+01    4.88911e-06

           Step           Time
       19820000    39640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44467e+03    2.58217e+04    1.76277e+04    1.57272e+03   -4.25380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15399e+03    1.49994e+05    7.98390e+05   -4.44588e+04   -5.77616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22619e+04   -4.78160e+06    9.34010e+05   -3.84759e+06   -3.75284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.01890e+02    2.25642e+01    4.81529e-06

           Step           Time
       19825000    39650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54600e+03    2.59482e+04    1.77467e+04    1.59390e+03   -4.33978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16154e+03    1.50813e+05    7.96359e+05   -4.44250e+04   -5.77115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24101e+04   -4.77734e+06    9.38967e+05   -3.83837e+06   -3.75289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.01584e+02   -4.28719e+00    4.82238e-06

           Step           Time
       19830000    39660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23020e+03    2.57755e+04    1.76528e+04    1.65424e+03   -4.28346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21190e+03    1.51665e+05    7.97602e+05   -4.44745e+04   -5.77706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18702e+04   -4.78215e+06    9.38541e+05   -3.84361e+06   -3.75288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.02032e+02    1.16706e+01    4.81773e-06

           Step           Time
       19835000    39670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07376e+03    2.65865e+04    1.78552e+04    1.49239e+03   -4.37369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25016e+03    1.51592e+05    7.99586e+05   -4.43827e+04   -5.77027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20409e+04   -4.77255e+06    9.38695e+05   -3.83386e+06   -3.75284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.01200e+02    6.72698e+01    4.97514e-06

           Step           Time
       19840000    39680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38529e+03    2.65158e+04    1.75430e+04    1.63249e+03   -4.28400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15234e+03    1.50741e+05    7.93866e+05   -4.44775e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22265e+04   -4.77549e+06    9.37960e+05   -3.83753e+06   -3.75279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.02060e+02    5.91068e+00    4.91260e-06

           Step           Time
       19845000    39690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57693e+03    2.60471e+04    1.77561e+04    1.57152e+03   -4.25849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09555e+03    1.50959e+05    7.94672e+05   -4.43584e+04   -5.76685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22718e+04   -4.77452e+06    9.36714e+05   -3.83780e+06   -3.75276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.00980e+02   -1.67175e+01    5.01339e-06

           Step           Time
       19850000    39700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36173e+03    2.58800e+04    1.75649e+04    1.58270e+03   -4.21119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07473e+03    1.50751e+05    7.94598e+05   -4.44814e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21111e+04   -4.77569e+06    9.37747e+05   -3.83795e+06   -3.75279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.02095e+02    5.84430e+01    4.90667e-06

           Step           Time
       19855000    39710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51786e+03    2.56923e+04    1.75569e+04    1.60649e+03   -4.17247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14301e+03    1.50923e+05    7.96996e+05   -4.43781e+04   -5.77528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20055e+04   -4.78139e+06    9.37850e+05   -3.84354e+06   -3.75272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.01159e+02   -3.02308e+01    4.87279e-06

           Step           Time
       19860000    39720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45821e+03    2.61582e+04    1.76749e+04    1.55844e+03   -4.29847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21530e+03    1.51558e+05    7.95108e+05   -4.44386e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19246e+04   -4.77738e+06    9.39678e+05   -3.83770e+06   -3.75271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.01707e+02   -2.86945e+01    4.83027e-06

           Step           Time
       19865000    39730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69261e+03    2.61379e+04    1.75774e+04    1.59910e+03   -4.31335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09301e+03    1.51097e+05    7.92559e+05   -4.43200e+04   -5.76392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24766e+04   -4.77332e+06    9.35749e+05   -3.83758e+06   -3.75271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.00633e+02   -9.43446e+01    4.88032e-06

           Step           Time
       19870000    39740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43555e+03    2.64524e+04    1.76419e+04    1.57192e+03   -4.36442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04767e+03    1.50901e+05    8.00354e+05   -4.44053e+04   -5.77705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21495e+04   -4.77927e+06    9.37293e+05   -3.84197e+06   -3.75265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.01405e+02    1.71599e+01    4.89845e-06

           Step           Time
       19875000    39750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33626e+03    2.62898e+04    1.78108e+04    1.59979e+03   -4.36095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13972e+03    1.50989e+05    7.98517e+05   -4.43957e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21309e+04   -4.77671e+06    9.36512e+05   -3.84019e+06   -3.75264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.01318e+02    1.21277e+01    4.89772e-06

           Step           Time
       19880000    39760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75445e+03    2.64648e+04    1.77249e+04    1.53604e+03   -4.37550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92051e+03    1.50969e+05    7.93600e+05   -4.44019e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21549e+04   -4.77479e+06    9.35034e+05   -3.83976e+06   -3.75257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.01375e+02   -7.33782e+01    4.87929e-06

           Step           Time
       19885000    39770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50537e+03    2.63820e+04    1.77159e+04    1.47458e+03   -4.26250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03632e+03    1.50664e+05    7.97900e+05   -4.44258e+04   -5.77552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24065e+04   -4.78013e+06    9.37061e+05   -3.84307e+06   -3.75259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.01591e+02   -9.48645e+00    4.90349e-06

Writing checkpoint, step 19885100 at Mon Mar 25 04:51:57 2024


           Step           Time
       19890000    39780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47943e+03    2.60907e+04    1.77769e+04    1.63339e+03   -4.15492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10071e+03    1.50968e+05    7.96516e+05   -4.43958e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21991e+04   -4.77642e+06    9.38531e+05   -3.83789e+06   -3.75257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.01319e+02   -1.39391e+00    5.00316e-06

           Step           Time
       19895000    39790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49584e+03    2.63944e+04    1.78785e+04    1.51034e+03   -4.39416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18257e+03    1.51156e+05    7.97357e+05   -4.44288e+04   -5.76691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20107e+04   -4.77174e+06    9.34597e+05   -3.83715e+06   -3.75249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.01618e+02    2.96587e+01    4.84105e-06

           Step           Time
       19900000    39800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38278e+03    2.61265e+04    1.77350e+04    1.52250e+03   -4.30092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08889e+03    1.50566e+05    7.96118e+05   -4.44526e+04   -5.77026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21848e+04   -4.77729e+06    9.33718e+05   -3.84357e+06   -3.75257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.01834e+02   -4.61018e+00    4.90587e-06

           Step           Time
       19905000    39810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23815e+03    2.57543e+04    1.76386e+04    1.70061e+03   -4.19865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23432e+03    1.50603e+05    7.96114e+05   -4.44015e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19645e+04   -4.77624e+06    9.38856e+05   -3.83738e+06   -3.75258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.01370e+02    2.83813e+00    4.88340e-06

           Step           Time
       19910000    39820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57994e+03    2.62213e+04    1.79050e+04    1.71176e+03   -4.27225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17087e+03    1.50718e+05    7.94154e+05   -4.44423e+04   -5.76832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22833e+04   -4.77629e+06    9.38076e+05   -3.83822e+06   -3.75253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.01740e+02   -2.86602e+01    4.87807e-06

           Step           Time
       19915000    39830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53925e+03    2.62175e+04    1.78710e+04    1.65006e+03   -4.27627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10694e+03    1.50672e+05    7.99941e+05   -4.44292e+04   -5.77580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22678e+04   -4.77824e+06    9.36908e+05   -3.84133e+06   -3.75247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.01622e+02    3.99104e+01    4.93747e-06

           Step           Time
       19920000    39840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20451e+03    2.63538e+04    1.75776e+04    1.57108e+03   -4.30432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25763e+03    1.50911e+05    7.94964e+05   -4.44296e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21459e+04   -4.77579e+06    9.34887e+05   -3.84090e+06   -3.75248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.01625e+02    4.67928e+00    4.80217e-06

           Step           Time
       19925000    39850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61514e+03    2.61876e+04    1.75271e+04    1.67380e+03   -4.39337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12599e+03    1.50861e+05    7.96732e+05   -4.44067e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23508e+04   -4.77427e+06    9.34585e+05   -3.83968e+06   -3.75241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.01418e+02   -6.00871e+00    5.01022e-06

           Step           Time
       19930000    39860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62309e+03    2.58305e+04    1.78224e+04    1.59201e+03   -4.27210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07435e+03    1.50610e+05    7.97853e+05   -4.44153e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21143e+04   -4.77714e+06    9.36328e+05   -3.84081e+06   -3.75243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.01496e+02    2.75439e+01    4.85427e-06

           Step           Time
       19935000    39870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29624e+03    2.62966e+04    1.75433e+04    1.63372e+03   -4.31161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23741e+03    1.50791e+05    7.94422e+05   -4.43863e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19140e+04   -4.77754e+06    9.38686e+05   -3.83885e+06   -3.75243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13670e+02   -2.01233e+02   -2.66632e+01    4.79812e-06

           Step           Time
       19940000    39880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84602e+03    2.63955e+04    1.76875e+04    1.58243e+03   -4.52941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12617e+03    1.50703e+05    7.96321e+05   -4.43288e+04   -5.76818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20785e+04   -4.77430e+06    9.36050e+05   -3.83825e+06   -3.75233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.00713e+02   -1.24359e+01    4.89896e-06

           Step           Time
       19945000    39890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63231e+03    2.60301e+04    1.76313e+04    1.62688e+03   -4.35719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02346e+03    1.50945e+05    7.96784e+05   -4.44650e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22130e+04   -4.77673e+06    9.36999e+05   -3.83973e+06   -3.75232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01946e+02    5.85585e+00    4.84398e-06

           Step           Time
       19950000    39900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30520e+03    2.59630e+04    1.76835e+04    1.64822e+03   -4.28526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06350e+03    1.50858e+05    7.94071e+05   -4.44304e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20314e+04   -4.77959e+06    9.35928e+05   -3.84366e+06   -3.75237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.01633e+02   -4.21816e+01    4.76759e-06

           Step           Time
       19955000    39910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30473e+03    2.63176e+04    1.76039e+04    1.61349e+03   -4.40966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19254e+03    1.50953e+05    7.95140e+05   -4.44814e+04   -5.77164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21690e+04   -4.77924e+06    9.35430e+05   -3.84381e+06   -3.75228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12582e+02   -2.02095e+02    1.83334e+00    4.88704e-06

           Step           Time
       19960000    39920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58535e+03    2.65090e+04    1.78671e+04    1.70254e+03   -4.36707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06189e+03    1.50439e+05    7.96403e+05   -4.44178e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20521e+04   -4.77795e+06    9.37072e+05   -3.84087e+06   -3.75229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.01519e+02   -2.98737e+00    5.01245e-06

           Step           Time
       19965000    39930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33427e+03    2.59903e+04    1.79161e+04    1.66669e+03   -4.40674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30192e+03    1.51025e+05    7.97112e+05   -4.43481e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22088e+04   -4.77585e+06    9.38102e+05   -3.83775e+06   -3.75230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.00887e+02    2.61178e+01    5.02668e-06

           Step           Time
       19970000    39940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51353e+03    2.60966e+04    1.79203e+04    1.58497e+03   -4.33887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07003e+03    1.50518e+05    7.99287e+05   -4.44839e+04   -5.77551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20171e+04   -4.77933e+06    9.35281e+05   -3.84405e+06   -3.75222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.02118e+02    4.71358e+01    4.87589e-06

           Step           Time
       19975000    39950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55216e+03    2.57548e+04    1.73843e+04    1.54629e+03   -4.20833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03486e+03    1.51060e+05    8.00680e+05   -4.44427e+04   -5.77755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23711e+04   -4.77982e+06    9.33701e+05   -3.84612e+06   -3.75220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12004e+02   -2.01744e+02    2.52069e+01    4.77280e-06

           Step           Time
       19980000    39960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65823e+03    2.54434e+04    1.76092e+04    1.52570e+03   -4.32417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18670e+03    1.51620e+05    7.99652e+05   -4.44427e+04   -5.77742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22909e+04   -4.78020e+06    9.33260e+05   -3.84694e+06   -3.75218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11857e+02   -2.01744e+02    3.98980e+01    4.91771e-06

           Step           Time
       19985000    39970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58048e+03    2.58751e+04    1.77735e+04    1.57542e+03   -4.38455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18144e+03    1.50682e+05    7.94807e+05   -4.44335e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20939e+04   -4.77805e+06    9.37737e+05   -3.84032e+06   -3.75220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.01661e+02   -3.95070e+00    4.88951e-06

           Step           Time
       19990000    39980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29017e+03    2.63290e+04    1.77805e+04    1.62901e+03   -4.31411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12179e+03    1.50811e+05    7.97607e+05   -4.44104e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20433e+04   -4.77738e+06    9.38396e+05   -3.83898e+06   -3.75218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.01451e+02    3.49682e+01    4.88520e-06

           Step           Time
       19995000    39990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65130e+03    2.58806e+04    1.75614e+04    1.61416e+03   -4.31697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13648e+03    1.50827e+05    7.93563e+05   -4.44289e+04   -5.77041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17781e+04   -4.78014e+06    9.36771e+05   -3.84337e+06   -3.75221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01619e+02   -7.10589e+01    4.91389e-06

           Step           Time
       20000000    40000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76125e+03    2.61564e+04    1.76589e+04    1.58157e+03   -4.37127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09022e+03    1.50465e+05    7.98260e+05   -4.43974e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22103e+04   -4.77186e+06    9.37814e+05   -3.83404e+06   -3.75222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.01334e+02    3.47626e+01    4.93266e-06

           Step           Time
       20005000    40010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55861e+03    2.58169e+04    1.77279e+04    1.54699e+03   -4.30114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10899e+03    1.50767e+05    7.92967e+05   -4.43612e+04   -5.76892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25939e+04   -4.77850e+06    9.37567e+05   -3.84093e+06   -3.75217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.01005e+02   -7.96712e+01    5.02786e-06

           Step           Time
       20010000    40020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56146e+03    2.57934e+04    1.78676e+04    1.59364e+03   -4.38441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96077e+03    1.50938e+05    7.95780e+05   -4.43509e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23674e+04   -4.77748e+06    9.35621e+05   -3.84186e+06   -3.75215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.00913e+02   -5.38497e+01    5.10300e-06

           Step           Time
       20015000    40030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47099e+03    2.62464e+04    1.74030e+04    1.64550e+03   -4.36949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16384e+03    1.51427e+05    7.95218e+05   -4.43991e+04   -5.76669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24247e+04   -4.77346e+06    9.37278e+05   -3.83618e+06   -3.75207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01349e+02   -4.25111e+00    4.87998e-06

           Step           Time
       20020000    40040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77762e+03    2.63179e+04    1.75593e+04    1.59588e+03   -4.34374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12333e+03    1.51222e+05    7.93265e+05   -4.44051e+04   -5.76480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23088e+04   -4.77338e+06    9.37859e+05   -3.83552e+06   -3.75207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.01403e+02   -4.62014e+01    4.92781e-06

           Step           Time
       20025000    40050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47361e+03    2.60720e+04    1.76089e+04    1.62653e+03   -4.17375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13456e+03    1.50704e+05    7.97712e+05   -4.44611e+04   -5.77514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21715e+04   -4.78028e+06    9.37265e+05   -3.84301e+06   -3.75214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.01911e+02   -1.11937e+01    4.90795e-06

           Step           Time
       20030000    40060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45786e+03    2.57354e+04    1.76730e+04    1.57404e+03   -4.29609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05604e+03    1.51086e+05    7.96069e+05   -4.44095e+04   -5.76818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22416e+04   -4.77499e+06    9.33908e+05   -3.84108e+06   -3.75204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.01443e+02   -1.98264e+00    4.87077e-06

           Step           Time
       20035000    40070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59874e+03    2.56591e+04    1.74975e+04    1.65124e+03   -4.32927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13957e+03    1.51190e+05    7.94562e+05   -4.44543e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20679e+04   -4.77599e+06    9.36612e+05   -3.83938e+06   -3.75209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.01849e+02   -3.53951e+01    5.00967e-06

           Step           Time
       20040000    40080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39530e+03    2.62446e+04    1.75641e+04    1.63371e+03   -4.39190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16864e+03    1.50933e+05    7.92643e+05   -4.43460e+04   -5.76028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21114e+04   -4.77033e+06    9.36372e+05   -3.83396e+06   -3.75205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.00868e+02   -3.90448e+01    4.91561e-06

           Step           Time
       20045000    40090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40245e+03    2.57878e+04    1.75587e+04    1.57251e+03   -4.24586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05269e+03    1.51181e+05    8.01866e+05   -4.44258e+04   -5.77899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23897e+04   -4.77985e+06    9.41406e+05   -3.83844e+06   -3.75207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14579e+02   -2.01591e+02    6.56651e+01    4.97841e-06

           Step           Time
       20050000    40100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56045e+03    2.61850e+04    1.76863e+04    1.57135e+03   -4.35554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04738e+03    1.51437e+05    7.96086e+05   -4.43434e+04   -5.76567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21001e+04   -4.77170e+06    9.34404e+05   -3.83729e+06   -3.75199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.00845e+02    3.15860e+00    4.97620e-06

           Step           Time
       20055000    40110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17098e+03    2.61924e+04    1.77367e+04    1.57134e+03   -4.41427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14169e+03    1.51749e+05    7.98465e+05   -4.44187e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21966e+04   -4.77405e+06    9.38662e+05   -3.83538e+06   -3.75200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.01526e+02    8.52183e+01    4.96645e-06

           Step           Time
       20060000    40120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27058e+03    2.62779e+04    1.76103e+04    1.63270e+03   -4.28704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11755e+03    1.51436e+05    7.95005e+05   -4.44429e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22581e+04   -4.77841e+06    9.40291e+05   -3.83812e+06   -3.75207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14206e+02   -2.01746e+02    5.04309e+00    5.02116e-06

           Step           Time
       20065000    40130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66060e+03    2.58256e+04    1.77306e+04    1.65089e+03   -4.37846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07353e+03    1.50699e+05    8.03293e+05   -4.44220e+04   -5.77993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21172e+04   -4.77968e+06    9.36298e+05   -3.84338e+06   -3.75198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.01556e+02    6.84977e+01    5.04468e-06

           Step           Time
       20070000    40140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40169e+03    2.61631e+04    1.79831e+04    1.54223e+03   -4.31452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10007e+03    1.50741e+05    7.92737e+05   -4.43432e+04   -5.76244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21563e+04   -4.77228e+06    9.36228e+05   -3.83605e+06   -3.75195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.00843e+02   -3.40792e+01    4.94095e-06

           Step           Time
       20075000    40150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47380e+03    2.59079e+04    1.76815e+04    1.53526e+03   -4.22843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10617e+03    1.51157e+05    7.93669e+05   -4.43661e+04   -5.76766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19743e+04   -4.77675e+06    9.36813e+05   -3.83994e+06   -3.75193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.01051e+02   -6.71765e+01    5.01743e-06

           Step           Time
       20080000    40160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27659e+03    2.59003e+04    1.77898e+04    1.61241e+03   -4.20398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13626e+03    1.50963e+05    7.94566e+05   -4.44014e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20831e+04   -4.77865e+06    9.38031e+05   -3.84062e+06   -3.75192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.01370e+02   -5.09897e+01    5.10592e-06

           Step           Time
       20085000    40170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46494e+03    2.59093e+04    1.76822e+04    1.55208e+03   -4.42076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15638e+03    1.50531e+05    7.98379e+05   -4.43955e+04   -5.77652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21845e+04   -4.78148e+06    9.37348e+05   -3.84413e+06   -3.75192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.01317e+02    7.34743e+00    5.06583e-06

Writing checkpoint, step 20088000 at Mon Mar 25 05:06:56 2024


           Step           Time
       20090000    40180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67417e+03    2.60189e+04    1.77287e+04    1.63071e+03   -4.42480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95748e+03    1.50741e+05    7.93810e+05   -4.43754e+04   -5.76503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21055e+04   -4.77416e+06    9.37310e+05   -3.83685e+06   -3.75183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.01135e+02   -4.02471e+01    4.99314e-06

           Step           Time
       20095000    40190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53739e+03    2.59568e+04    1.78181e+04    1.52090e+03   -4.38135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04475e+03    1.51172e+05    7.99206e+05   -4.43932e+04   -5.77263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19562e+04   -4.77620e+06    9.35376e+05   -3.84082e+06   -3.75186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.01296e+02    3.56746e+01    5.08806e-06

           Step           Time
       20100000    40200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44737e+03    2.58710e+04    1.77142e+04    1.55388e+03   -4.35819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88580e+03    1.51087e+05    7.97016e+05   -4.43554e+04   -5.76932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23318e+04   -4.77512e+06    9.36258e+05   -3.83887e+06   -3.75188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.00954e+02    3.95145e+00    5.14286e-06

           Step           Time
       20105000    40210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42469e+03    2.60576e+04    1.75180e+04    1.59991e+03   -4.25763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20802e+03    1.50958e+05    7.97492e+05   -4.43651e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22840e+04   -4.77865e+06    9.40016e+05   -3.83863e+06   -3.75189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14114e+02   -2.01042e+02    1.53507e+01    5.05480e-06

           Step           Time
       20110000    40220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46118e+03    2.59881e+04    1.74964e+04    1.58819e+03   -4.18064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27717e+03    1.51140e+05    7.98281e+05   -4.43628e+04   -5.77179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23868e+04   -4.77571e+06    9.37994e+05   -3.83772e+06   -3.75183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.01020e+02    3.71539e+01    5.07397e-06

           Step           Time
       20115000    40230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48824e+03    2.61028e+04    1.77762e+04    1.69877e+03   -4.40636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24527e+03    1.51051e+05    7.92496e+05   -4.43434e+04   -5.76470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21239e+04   -4.77446e+06    9.37309e+05   -3.83715e+06   -3.75172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.00845e+02   -5.48830e+01    5.04209e-06

           Step           Time
       20120000    40240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50361e+03    2.62478e+04    1.76129e+04    1.56869e+03   -4.25663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20716e+03    1.51046e+05    7.95256e+05   -4.44135e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20983e+04   -4.77746e+06    9.37268e+05   -3.84019e+06   -3.75176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.01479e+02   -3.73070e+00    4.89623e-06

           Step           Time
       20125000    40250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08853e+03    2.61423e+04    1.77424e+04    1.55397e+03   -4.35584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13417e+03    1.51702e+05    7.97330e+05   -4.43946e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21517e+04   -4.77724e+06    9.35292e+05   -3.84195e+06   -3.75170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.01308e+02    4.99448e+00    4.91663e-06

           Step           Time
       20130000    40260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50680e+03    2.58517e+04    1.79076e+04    1.77616e+03   -4.28403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17973e+03    1.51334e+05    7.96102e+05   -4.43810e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21997e+04   -4.77497e+06    9.36942e+05   -3.83803e+06   -3.75170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.01186e+02    6.47238e+00    4.88630e-06

           Step           Time
       20135000    40270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40684e+03    2.61560e+04    1.75787e+04    1.56097e+03   -4.35860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07724e+03    1.51313e+05    8.00077e+05   -4.44133e+04   -5.77188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22359e+04   -4.77425e+06    9.32507e+05   -3.84174e+06   -3.75162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11605e+02   -2.01478e+02    5.39939e+01    4.95591e-06

           Step           Time
       20140000    40280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60229e+03    2.61697e+04    1.77335e+04    1.57187e+03   -4.37134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24949e+03    1.51174e+05    7.96130e+05   -4.44362e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22795e+04   -4.77514e+06    9.39933e+05   -3.83521e+06   -3.75164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14087e+02   -2.01685e+02    2.32470e+01    5.02361e-06

           Step           Time
       20145000    40290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47975e+03    2.60034e+04    1.74800e+04    1.64583e+03   -4.32689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04102e+03    1.51020e+05    7.95097e+05   -4.43890e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24722e+04   -4.77492e+06    9.38617e+05   -3.83631e+06   -3.75160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.01258e+02   -2.14385e+01    5.08224e-06

           Step           Time
       20150000    40300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65850e+03    2.58544e+04    1.79767e+04    1.63220e+03   -4.34204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98275e+03    1.51492e+05    7.96615e+05   -4.43890e+04   -5.76877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21449e+04   -4.77414e+06    9.37662e+05   -3.83648e+06   -3.75158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.01258e+02   -2.20358e+01    5.01629e-06

           Step           Time
       20155000    40310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47414e+03    2.55034e+04    1.76400e+04    1.64193e+03   -4.29805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13381e+03    1.51004e+05    7.91833e+05   -4.43921e+04   -5.76549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22366e+04   -4.77671e+06    9.34799e+05   -3.84191e+06   -3.75156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.01285e+02   -5.37178e+01    4.94385e-06

           Step           Time
       20160000    40320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04588e+03    2.58178e+04    1.78755e+04    1.59392e+03   -4.41521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28861e+03    1.51836e+05    7.93828e+05   -4.43766e+04   -5.76780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21335e+04   -4.77618e+06    9.37379e+05   -3.83880e+06   -3.75159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.01145e+02   -7.15442e+00    4.97320e-06

           Step           Time
       20165000    40330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61622e+03    2.62966e+04    1.76419e+04    1.66026e+03   -4.54633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09386e+03    1.51046e+05    7.95742e+05   -4.44114e+04   -5.76793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21501e+04   -4.77464e+06    9.37178e+05   -3.83746e+06   -3.75152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.01461e+02   -2.06002e+01    4.97094e-06

           Step           Time
       20170000    40340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56427e+03    2.61264e+04    1.78344e+04    1.58800e+03   -4.31275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15834e+03    1.50892e+05    7.96403e+05   -4.44190e+04   -5.77451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20607e+04   -4.78062e+06    9.36589e+05   -3.84403e+06   -3.75146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.01529e+02   -3.07416e+01    5.06370e-06

           Step           Time
       20175000    40350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25640e+03    2.58298e+04    1.76664e+04    1.56467e+03   -4.35058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17209e+03    1.51016e+05    7.92072e+05   -4.43865e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24061e+04   -4.77495e+06    9.37125e+05   -3.83783e+06   -3.75143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.01235e+02   -4.74177e+01    5.00728e-06

           Step           Time
       20180000    40360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39085e+03    2.60729e+04    1.75818e+04    1.57489e+03   -4.28232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18442e+03    1.49912e+05    7.99488e+05   -4.44394e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24243e+04   -4.78017e+06    9.36997e+05   -3.84317e+06   -3.75135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01715e+02    6.24375e+01    4.80804e-06

           Step           Time
       20185000    40370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39979e+03    2.60918e+04    1.77250e+04    1.57528e+03   -4.39916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17290e+03    1.49965e+05    8.00595e+05   -4.44582e+04   -5.77486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22450e+04   -4.77795e+06    9.37762e+05   -3.84018e+06   -3.75135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.01885e+02    8.65064e+01    4.97265e-06

           Step           Time
       20190000    40380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09240e+03    2.62043e+04    1.78101e+04    1.65219e+03   -4.30425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34240e+03    1.50185e+05    7.97397e+05   -4.43840e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22725e+04   -4.77752e+06    9.36402e+05   -3.84111e+06   -3.75130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.01212e+02    2.66521e+01    5.00025e-06

           Step           Time
       20195000    40390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67831e+03    2.57485e+04    1.77500e+04    1.62758e+03   -4.23531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15815e+03    1.50596e+05    7.99116e+05   -4.44241e+04   -5.77313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20941e+04   -4.77702e+06    9.35085e+05   -3.84194e+06   -3.75128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.01576e+02    3.89469e+01    4.98049e-06

           Step           Time
       20200000    40400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56851e+03    2.61783e+04    1.76490e+04    1.57410e+03   -4.33624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09824e+03    1.50879e+05    7.96105e+05   -4.44349e+04   -5.76661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23841e+04   -4.77295e+06    9.37705e+05   -3.83524e+06   -3.75127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01674e+02    3.33280e+01    4.98813e-06

           Step           Time
       20205000    40410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45021e+03    2.61916e+04    1.76592e+04    1.61562e+03   -4.45109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07665e+03    1.50724e+05    7.95975e+05   -4.43329e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21322e+04   -4.77375e+06    9.36075e+05   -3.83768e+06   -3.75123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.00750e+02    4.60687e+00    5.00165e-06

           Step           Time
       20210000    40420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83457e+03    2.61255e+04    1.77216e+04    1.68812e+03   -4.43640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98286e+03    1.50301e+05    7.98262e+05   -4.43611e+04   -5.77262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25658e+04   -4.77693e+06    9.37742e+05   -3.83919e+06   -3.75116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.01005e+02   -2.88683e+01    4.94807e-06

           Step           Time
       20215000    40430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34611e+03    2.58129e+04    1.76741e+04    1.65702e+03   -4.35418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07283e+03    1.50624e+05    7.96902e+05   -4.43844e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22988e+04   -4.77778e+06    9.36218e+05   -3.84156e+06   -3.75124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01216e+02   -3.27614e+00    4.95873e-06

           Step           Time
       20220000    40440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77559e+03    2.58796e+04    1.76783e+04    1.59899e+03   -4.46464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10506e+03    1.49783e+05    7.94014e+05   -4.43820e+04   -5.76655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18406e+04   -4.77672e+06    9.37006e+05   -3.83972e+06   -3.75119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.01194e+02   -6.58533e+01    4.91409e-06

           Step           Time
       20225000    40450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37488e+03    2.58748e+04    1.78500e+04    1.60445e+03   -4.41992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04729e+03    1.50350e+05    7.96713e+05   -4.44131e+04   -5.77532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20065e+04   -4.78233e+06    9.38769e+05   -3.84356e+06   -3.75115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.01476e+02   -2.90645e+01    4.88749e-06

           Step           Time
       20230000    40460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53056e+03    2.60347e+04    1.77108e+04    1.59792e+03   -4.39247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12418e+03    1.50263e+05    8.01482e+05   -4.44059e+04   -5.77471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23607e+04   -4.77640e+06    9.36814e+05   -3.83959e+06   -3.75105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.01411e+02    6.64525e+01    4.92424e-06

           Step           Time
       20235000    40470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48961e+03    2.59099e+04    1.78526e+04    1.58207e+03   -4.44436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14895e+03    1.50262e+05    7.91972e+05   -4.44112e+04   -5.76535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24421e+04   -4.77654e+06    9.35488e+05   -3.84106e+06   -3.75113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.01458e+02   -6.70176e+01    4.96467e-06

           Step           Time
       20240000    40480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27924e+03    2.60672e+04    1.77317e+04    1.60590e+03   -4.30719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20041e+03    1.50765e+05    7.96891e+05   -4.44035e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22143e+04   -4.77646e+06    9.36701e+05   -3.83976e+06   -3.75106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.01389e+02    1.84380e+01    5.05839e-06

           Step           Time
       20245000    40490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31943e+03    2.59709e+04    1.75713e+04    1.51061e+03   -4.29417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05920e+03    1.49931e+05    7.95538e+05   -4.44248e+04   -5.77181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23871e+04   -4.78024e+06    9.33154e+05   -3.84709e+06   -3.75100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11821e+02   -2.01582e+02   -3.40033e+01    5.03496e-06

           Step           Time
       20250000    40500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67144e+03    2.60136e+04    1.75894e+04    1.62081e+03   -4.20235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12060e+03    1.50684e+05    8.00867e+05   -4.44769e+04   -5.78176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20741e+04   -4.78380e+06    9.38814e+05   -3.84498e+06   -3.75094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.02055e+02    3.05211e+01    5.00143e-06

           Step           Time
       20255000    40510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56121e+03    2.61586e+04    1.79307e+04    1.60215e+03   -4.40565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16770e+03    1.50356e+05    7.94906e+05   -4.44071e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22189e+04   -4.77549e+06    9.38780e+05   -3.83671e+06   -3.75096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.01422e+02   -1.80042e+01    5.01435e-06

           Step           Time
       20260000    40520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39111e+03    2.62476e+04    1.76164e+04    1.52694e+03   -4.42321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07848e+03    1.50458e+05    7.99882e+05   -4.44424e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24788e+04   -4.77728e+06    9.37579e+05   -3.83970e+06   -3.75092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.01741e+02    6.06420e+01    5.05282e-06

           Step           Time
       20265000    40530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72067e+03    2.61082e+04    1.77965e+04    1.59649e+03   -4.49787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21087e+03    1.49981e+05    7.99264e+05   -4.43854e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22122e+04   -4.77681e+06    9.40567e+05   -3.83624e+06   -3.75095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14298e+02   -2.01225e+02    3.18337e+01    5.13292e-06

           Step           Time
       20270000    40540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74266e+03    2.62977e+04    1.77047e+04    1.76835e+03   -4.45820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11145e+03    1.50547e+05    7.92112e+05   -4.43735e+04   -5.76435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21905e+04   -4.77470e+06    9.36722e+05   -3.83798e+06   -3.75085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01117e+02   -6.91326e+01    4.96440e-06

           Step           Time
       20275000    40550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68181e+03    2.62444e+04    1.76798e+04    1.65712e+03   -4.45203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03485e+03    1.50468e+05    7.94651e+05   -4.43857e+04   -5.77019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22381e+04   -4.77837e+06    9.36059e+05   -3.84231e+06   -3.75080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.01228e+02   -5.84573e+01    4.96668e-06

           Step           Time
       20280000    40560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54597e+03    2.58064e+04    1.77946e+04    1.55557e+03   -4.45842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13068e+03    1.50497e+05    7.96243e+05   -4.43906e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23934e+04   -4.77804e+06    9.36749e+05   -3.84129e+06   -3.75083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.01272e+02   -1.34350e+01    5.21747e-06

           Step           Time
       20285000    40570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24417e+03    2.61841e+04    1.78756e+04    1.64774e+03   -4.36695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09533e+03    1.50443e+05    7.92233e+05   -4.44007e+04   -5.76658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23963e+04   -4.77723e+06    9.37924e+05   -3.83931e+06   -3.75085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01363e+02   -5.41029e+01    5.05805e-06

           Step           Time
       20290000    40580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30773e+03    2.59697e+04    1.76118e+04    1.69759e+03   -4.30654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14807e+03    1.50328e+05    7.93346e+05   -4.43736e+04   -5.76348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19384e+04   -4.77382e+06    9.35646e+05   -3.83817e+06   -3.75088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.01118e+02   -4.41563e+01    5.04781e-06

           Step           Time
       20295000    40590.00000

Writing checkpoint, step 20295000 at Mon Mar 25 05:21:56 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39274e+03    2.58085e+04    1.77084e+04    1.68778e+03   -4.55015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08371e+03    1.50849e+05    7.96305e+05   -4.44644e+04   -5.77062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22628e+04   -4.77754e+06    9.34784e+05   -3.84275e+06   -3.75074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.01941e+02   -1.98660e+00    5.13442e-06

           Step           Time
       20300000    40600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49872e+03    2.61472e+04    1.75779e+04    1.62902e+03   -4.33507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03502e+03    1.50725e+05    7.98238e+05   -4.44661e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19287e+04   -4.77882e+06    9.35437e+05   -3.84338e+06   -3.75075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.01957e+02    5.87715e+00    5.08243e-06

           Step           Time
       20305000    40610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67514e+03    2.61401e+04    1.77549e+04    1.60641e+03   -4.33609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02989e+03    1.50562e+05    7.95166e+05   -4.44004e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22514e+04   -4.77688e+06    9.37632e+05   -3.83924e+06   -3.75074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.01361e+02   -2.95402e+01    5.01577e-06

           Step           Time
       20310000    40620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12566e+03    2.56382e+04    1.76830e+04    1.55494e+03   -4.34226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19063e+03    1.51422e+05    8.01703e+05   -4.44208e+04   -5.77914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21512e+04   -4.78044e+06    9.34532e+05   -3.84590e+06   -3.75075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.01545e+02    6.54809e+01    4.96173e-06

           Step           Time
       20315000    40630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37320e+03    2.65138e+04    1.78148e+04    1.52276e+03   -4.26191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27445e+03    1.50728e+05    7.95585e+05   -4.43788e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22426e+04   -4.77197e+06    9.39787e+05   -3.83218e+06   -3.75071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.01165e+02    6.11754e+00    4.98639e-06

           Step           Time
       20320000    40640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86318e+03    2.64640e+04    1.78575e+04    1.57603e+03   -4.36536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07591e+03    1.50520e+05    7.97488e+05   -4.43742e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23323e+04   -4.77505e+06    9.39127e+05   -3.83592e+06   -3.75061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.01123e+02    6.77235e+00    4.84242e-06

           Step           Time
       20325000    40650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25330e+03    2.65216e+04    1.78791e+04    1.67316e+03   -4.42432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18132e+03    1.50635e+05    7.97584e+05   -4.44070e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21466e+04   -4.77083e+06    9.38786e+05   -3.83204e+06   -3.75063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.01420e+02    4.00231e+01    5.04357e-06

           Step           Time
       20330000    40660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32062e+03    2.57259e+04    1.77907e+04    1.70461e+03   -4.31655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16671e+03    1.50960e+05    7.98001e+05   -4.43723e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22825e+04   -4.77685e+06    9.36383e+05   -3.84046e+06   -3.75062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01106e+02    3.45651e+01    5.11655e-06

           Step           Time
       20335000    40670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23467e+03    2.62128e+04    1.76126e+04    1.57086e+03   -4.23120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07187e+03    1.51019e+05    7.98127e+05   -4.44602e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21249e+04   -4.77617e+06    9.38653e+05   -3.83752e+06   -3.75061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.01903e+02    5.25069e+01    4.93449e-06

           Step           Time
       20340000    40680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52290e+03    2.65229e+04    1.77217e+04    1.54499e+03   -4.33924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04753e+03    1.50616e+05    7.94872e+05   -4.43823e+04   -5.76439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20497e+04   -4.77222e+06    9.37002e+05   -3.83522e+06   -3.75053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01197e+02    3.03912e+00    5.05421e-06

           Step           Time
       20345000    40690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39485e+03    2.61330e+04    1.78313e+04    1.68384e+03   -4.35091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28197e+03    1.51245e+05    7.95523e+05   -4.43934e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21124e+04   -4.77580e+06    9.36925e+05   -3.83887e+06   -3.75052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.01298e+02    5.93320e+00    5.05091e-06

           Step           Time
       20350000    40700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49268e+03    2.61170e+04    1.79499e+04    1.72701e+03   -4.41995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06350e+03    1.50456e+05    7.94442e+05   -4.43765e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24565e+04   -4.77423e+06    9.36883e+05   -3.83735e+06   -3.75050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.01144e+02   -4.40238e+01    4.89764e-06

           Step           Time
       20355000    40710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60755e+03    2.58756e+04    1.76077e+04    1.54142e+03   -4.41192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04319e+03    1.50763e+05    7.98238e+05   -4.44687e+04   -5.77331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20870e+04   -4.77842e+06    9.37907e+05   -3.84052e+06   -3.75052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.01980e+02    1.09992e+01    5.00845e-06

           Step           Time
       20360000    40720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56526e+03    2.59363e+04    1.76790e+04    1.62518e+03   -4.38836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13508e+03    1.50299e+05    7.96444e+05   -4.44766e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16408e+04   -4.77667e+06    9.35625e+05   -3.84105e+06   -3.75050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.02052e+02    2.26222e+01    4.82956e-06

           Step           Time
       20365000    40730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46214e+03    2.54563e+04    1.76069e+04    1.68684e+03   -4.38491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22876e+03    1.50754e+05    7.94909e+05   -4.44590e+04   -5.77127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19982e+04   -4.78001e+06    9.37316e+05   -3.84270e+06   -3.75047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.01892e+02   -1.12749e+01    5.03706e-06

           Step           Time
       20370000    40740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68341e+03    2.61091e+04    1.75906e+04    1.67813e+03   -4.18737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07502e+03    1.50579e+05    7.95611e+05   -4.43875e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24724e+04   -4.77508e+06    9.33851e+05   -3.84123e+06   -3.75038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.01244e+02   -2.50865e+01    5.09752e-06

           Step           Time
       20375000    40750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45819e+03    2.62475e+04    1.75458e+04    1.53931e+03   -4.33706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19407e+03    1.49941e+05    8.01405e+05   -4.43867e+04   -5.77394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23689e+04   -4.77596e+06    9.37245e+05   -3.83871e+06   -3.75040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.01237e+02    7.67841e+01    5.18602e-06

           Step           Time
       20380000    40760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41708e+03    2.58581e+04    1.74319e+04    1.63434e+03   -4.27202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24814e+03    1.51076e+05    7.94444e+05   -4.43901e+04   -5.76654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24980e+04   -4.77460e+06    9.34894e+05   -3.83970e+06   -3.75037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.01267e+02    3.55255e+00    5.06475e-06

           Step           Time
       20385000    40770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48028e+03    2.56837e+04    1.76369e+04    1.65016e+03   -4.23624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05810e+03    1.50790e+05    7.96059e+05   -4.44581e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17684e+04   -4.78063e+06    9.37010e+05   -3.84362e+06   -3.75035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.01884e+02   -1.29961e+01    5.13038e-06

           Step           Time
       20390000    40780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54232e+03    2.59268e+04    1.75654e+04    1.51059e+03   -4.30581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20294e+03    1.51210e+05    7.94879e+05   -4.44307e+04   -5.76938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21398e+04   -4.77714e+06    9.34140e+05   -3.84300e+06   -3.75035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.01636e+02   -1.44005e+01    4.96508e-06

           Step           Time
       20395000    40790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31486e+03    2.57385e+04    1.77962e+04    1.49320e+03   -4.30252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27995e+03    1.50558e+05    7.95352e+05   -4.44000e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22052e+04   -4.77852e+06    9.33028e+05   -3.84550e+06   -3.75029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11779e+02   -2.01357e+02   -1.43822e+00    5.03449e-06

           Step           Time
       20400000    40800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40115e+03    2.66882e+04    1.75985e+04    1.55159e+03   -4.25311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17250e+03    1.50146e+05    7.98090e+05   -4.44538e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22989e+04   -4.77729e+06    9.36944e+05   -3.84035e+06   -3.75025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.01845e+02    5.72351e+01    4.89433e-06

           Step           Time
       20405000    40810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54005e+03    2.56357e+04    1.76812e+04    1.58637e+03   -4.49825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12606e+03    1.51331e+05    7.94473e+05   -4.43295e+04   -5.76687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26178e+04   -4.77470e+06    9.34340e+05   -3.84036e+06   -3.75023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.00719e+02   -5.45894e+01    5.03808e-06

           Step           Time
       20410000    40820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38510e+03    2.61997e+04    1.76873e+04    1.62601e+03   -4.22181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16129e+03    1.50751e+05    7.90343e+05   -4.43300e+04   -5.75683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22576e+04   -4.76897e+06    9.35221e+05   -3.83375e+06   -3.75027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.00723e+02   -8.84564e+01    4.93200e-06

           Step           Time
       20415000    40830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30269e+03    2.63192e+04    1.78923e+04    1.57025e+03   -4.24588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16842e+03    1.50423e+05    7.95235e+05   -4.43519e+04   -5.76967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20605e+04   -4.77730e+06    9.38385e+05   -3.83891e+06   -3.75023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.00922e+02   -2.52305e+01    4.92118e-06

           Step           Time
       20420000    40840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30913e+03    2.62636e+04    1.76929e+04    1.58908e+03   -4.35998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15659e+03    1.50943e+05    7.98426e+05   -4.44596e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21965e+04   -4.77519e+06    9.38712e+05   -3.83648e+06   -3.75017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13679e+02   -2.01898e+02    6.21887e+01    4.94378e-06

           Step           Time
       20425000    40850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23200e+03    2.60296e+04    1.76108e+04    1.60051e+03   -4.37479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24589e+03    1.50705e+05    7.94641e+05   -4.44147e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19429e+04   -4.77779e+06    9.37600e+05   -3.84019e+06   -3.75020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.01490e+02    4.47531e+00    5.06580e-06

           Step           Time
       20430000    40860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52680e+03    2.55456e+04    1.77631e+04    1.58078e+03   -4.31501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16072e+03    1.50833e+05    7.95779e+05   -4.44297e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21206e+04   -4.77776e+06    9.37123e+05   -3.84064e+06   -3.75018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.01626e+02   -3.52937e+01    5.00003e-06

           Step           Time
       20435000    40870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54284e+03    2.62195e+04    1.77909e+04    1.59526e+03   -4.34493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10673e+03    1.50753e+05    7.96215e+05   -4.44053e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20831e+04   -4.77659e+06    9.38570e+05   -3.83802e+06   -3.75017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.01406e+02    2.63537e+01    5.12208e-06

           Step           Time
       20440000    40880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60653e+03    2.56935e+04    1.77513e+04    1.61683e+03   -4.33126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04821e+03    1.50598e+05    7.96803e+05   -4.44025e+04   -5.77092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22138e+04   -4.77732e+06    9.40607e+05   -3.83671e+06   -3.75022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14312e+02   -2.01380e+02   -1.88249e+01    4.99004e-06

           Step           Time
       20445000    40890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82751e+03    2.59944e+04    1.78243e+04    1.63803e+03   -4.35754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09435e+03    1.50447e+05    7.97179e+05   -4.43622e+04   -5.77090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23438e+04   -4.77627e+06    9.37167e+05   -3.83910e+06   -3.75008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.01015e+02   -1.30002e+01    5.04062e-06

           Step           Time
       20450000    40900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41189e+03    2.61604e+04    1.76170e+04    1.64370e+03   -4.29876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18182e+03    1.50730e+05    7.95449e+05   -4.43811e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21627e+04   -4.77648e+06    9.35404e+05   -3.84108e+06   -3.75008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.01186e+02   -3.85733e+01    5.06781e-06

           Step           Time
       20455000    40910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36717e+03    2.60496e+04    1.76309e+04    1.56724e+03   -4.28796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04207e+03    1.51094e+05    7.93790e+05   -4.43617e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22466e+04   -4.77750e+06    9.36281e+05   -3.84122e+06   -3.75012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.01010e+02   -4.94541e+01    5.15009e-06

           Step           Time
       20460000    40920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35500e+03    2.59244e+04    1.79843e+04    1.65317e+03   -4.35640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14043e+03    1.50968e+05    7.92915e+05   -4.44177e+04   -5.76558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22409e+04   -4.77517e+06    9.37034e+05   -3.83814e+06   -3.75003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.01518e+02   -3.37121e+01    4.99968e-06

           Step           Time
       20465000    40930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34803e+03    2.58901e+04    1.78165e+04    1.64778e+03   -4.36808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33768e+03    1.50965e+05    7.99842e+05   -4.44545e+04   -5.77630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24618e+04   -4.77881e+06    9.37993e+05   -3.84082e+06   -3.75005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.01852e+02    9.95191e+01    5.00108e-06

           Step           Time
       20470000    40940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36866e+03    2.61639e+04    1.80197e+04    1.54206e+03   -4.41044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37865e+03    1.50697e+05    7.99174e+05   -4.44072e+04   -5.77215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20565e+04   -4.77557e+06    9.36361e+05   -3.83921e+06   -3.74998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.01423e+02    6.04195e+01    4.87211e-06

           Step           Time
       20475000    40950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29080e+03    2.58505e+04    1.76167e+04    1.61278e+03   -4.33421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06470e+03    1.50629e+05    7.96949e+05   -4.44402e+04   -5.77258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20388e+04   -4.77930e+06    9.35334e+05   -3.84396e+06   -3.75005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.01721e+02    1.57538e+01    5.04322e-06

           Step           Time
       20480000    40960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31801e+03    2.62641e+04    1.76989e+04    1.60128e+03   -4.20166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12559e+03    1.50974e+05    8.00298e+05   -4.44316e+04   -5.77641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21609e+04   -4.77860e+06    9.34468e+05   -3.84414e+06   -3.75000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.01644e+02    6.62882e+01    4.99944e-06

           Step           Time
       20485000    40970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52391e+03    2.59269e+04    1.77644e+04    1.51471e+03   -4.31229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13940e+03    1.50725e+05    7.98673e+05   -4.44138e+04   -5.77219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22604e+04   -4.77639e+06    9.34388e+05   -3.84200e+06   -3.74996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12234e+02   -2.01483e+02    1.89697e+01    4.83596e-06

           Step           Time
       20490000    40980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20923e+03    2.59436e+04    1.77447e+04    1.55200e+03   -4.22238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24423e+03    1.51140e+05    7.94385e+05   -4.43570e+04   -5.76791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20164e+04   -4.77626e+06    9.36880e+05   -3.83938e+06   -3.75003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.00968e+02   -3.15176e+01    5.00224e-06

Writing checkpoint, step 20493300 at Mon Mar 25 05:36:56 2024


           Step           Time
       20495000    40990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42200e+03    2.59894e+04    1.77436e+04    1.60399e+03   -4.21809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17435e+03    1.50551e+05    7.98789e+05   -4.44030e+04   -5.77304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22129e+04   -4.77718e+06    9.36330e+05   -3.84085e+06   -3.74994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01384e+02    2.58012e+01    5.04446e-06

           Step           Time
       20500000    41000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68545e+03    2.63888e+04    1.76518e+04    1.56190e+03   -4.33773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17945e+03    1.50958e+05    7.94348e+05   -4.44683e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21085e+04   -4.77711e+06    9.39135e+05   -3.83797e+06   -3.74992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.01977e+02   -1.31376e+01    5.04136e-06

           Step           Time
       20505000    41010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10567e+03    2.61389e+04    1.77297e+04    1.62771e+03   -4.32455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29650e+03    1.51049e+05    7.93929e+05   -4.44449e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17273e+04   -4.77901e+06    9.37544e+05   -3.84147e+06   -3.74994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.01764e+02   -2.12666e+01    4.98459e-06

           Step           Time
       20510000    41020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43035e+03    2.60663e+04    1.77303e+04    1.53568e+03   -4.38187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11751e+03    1.50638e+05    7.92866e+05   -4.44012e+04   -5.76728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24227e+04   -4.77726e+06    9.35524e+05   -3.84174e+06   -3.74992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.01369e+02   -8.15910e+01    5.03530e-06

           Step           Time
       20515000    41030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61567e+03    2.57021e+04    1.78429e+04    1.58055e+03   -4.34960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09552e+03    1.50616e+05    7.94844e+05   -4.44209e+04   -5.77028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24922e+04   -4.77826e+06    9.37283e+05   -3.84098e+06   -3.74989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.01546e+02   -3.63891e+01    4.92384e-06

           Step           Time
       20520000    41040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85113e+03    2.61279e+04    1.78116e+04    1.61682e+03   -4.27591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20749e+03    1.50017e+05    7.99541e+05   -4.43883e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24734e+04   -4.77447e+06    9.36319e+05   -3.83815e+06   -3.74982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.01251e+02    4.24380e+01    4.88363e-06

           Step           Time
       20525000    41050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34076e+03    2.59910e+04    1.78803e+04    1.55530e+03   -4.34905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13058e+03    1.51124e+05    7.98857e+05   -4.43570e+04   -5.77246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22139e+04   -4.77607e+06    9.35199e+05   -3.84087e+06   -3.74986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.00968e+02    1.87397e+01    4.95357e-06

           Step           Time
       20530000    41060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49919e+03    2.58580e+04    1.76786e+04    1.55154e+03   -4.32965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15416e+03    1.50696e+05    7.94122e+05   -4.43891e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24653e+04   -4.77665e+06    9.34649e+05   -3.84200e+06   -3.74987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.01259e+02   -4.13012e+01    5.00700e-06

           Step           Time
       20535000    41070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59169e+03    2.52509e+04    1.78740e+04    1.59133e+03   -4.25809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10503e+03    1.51338e+05    7.98028e+05   -4.43618e+04   -5.77331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18526e+04   -4.77830e+06    9.32774e+05   -3.84553e+06   -3.74983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11694e+02   -2.01011e+02   -1.30629e+01    4.95690e-06

           Step           Time
       20540000    41080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46608e+03    2.57738e+04    1.77103e+04    1.65952e+03   -4.34059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11478e+03    1.50952e+05    7.96269e+05   -4.43867e+04   -5.77079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21739e+04   -4.77740e+06    9.37855e+05   -3.83954e+06   -3.74985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.01237e+02   -2.40916e+01    5.02218e-06

           Step           Time
       20545000    41090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50196e+03    2.63710e+04    1.78884e+04    1.54820e+03   -4.30967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18572e+03    1.51102e+05    7.98715e+05   -4.44230e+04   -5.77336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21944e+04   -4.77659e+06    9.36067e+05   -3.84052e+06   -3.74980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.01566e+02    4.04666e+01    4.93322e-06

           Step           Time
       20550000    41100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56870e+03    2.60116e+04    1.77680e+04    1.57269e+03   -4.32731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07112e+03    1.50918e+05    7.94250e+05   -4.44009e+04   -5.76535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23324e+04   -4.77359e+06    9.37568e+05   -3.83602e+06   -3.74976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.01365e+02   -8.41559e+00    5.13780e-06

           Step           Time
       20555000    41110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25250e+03    2.59088e+04    1.76880e+04    1.66559e+03   -4.35380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25718e+03    1.51075e+05    7.94365e+05   -4.43602e+04   -5.77131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21441e+04   -4.77966e+06    9.39267e+05   -3.84040e+06   -3.74979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13864e+02   -2.00997e+02   -5.55684e+01    5.06363e-06

           Step           Time
       20560000    41120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51460e+03    2.62229e+04    1.76154e+04    1.73743e+03   -4.38080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09628e+03    1.51187e+05    7.96733e+05   -4.43680e+04   -5.76920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19794e+04   -4.77486e+06    9.35115e+05   -3.83975e+06   -3.74973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.01068e+02   -1.85495e+01    5.08344e-06

           Step           Time
       20565000    41130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65394e+03    2.65746e+04    1.78708e+04    1.63995e+03   -4.31062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19792e+03    1.50540e+05    7.96054e+05   -4.44373e+04   -5.76583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22495e+04   -4.77180e+06    9.38573e+05   -3.83323e+06   -3.74969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.01695e+02    5.85119e+01    4.94509e-06

           Step           Time
       20570000    41140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50472e+03    2.60294e+04    1.75903e+04    1.53200e+03   -4.28748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05010e+03    1.50496e+05    7.99178e+05   -4.43751e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21390e+04   -4.77782e+06    9.36101e+05   -3.84172e+06   -3.74966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.01132e+02   -9.05608e+00    4.98595e-06

           Step           Time
       20575000    41150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49301e+03    2.59301e+04    1.77409e+04    1.50479e+03   -4.38806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14517e+03    1.51326e+05    7.96785e+05   -4.44175e+04   -5.77412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21446e+04   -4.77985e+06    9.36292e+05   -3.84356e+06   -3.74964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01516e+02    1.80131e+01    4.94911e-06

           Step           Time
       20580000    41160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58799e+03    2.57510e+04    1.77877e+04    1.64694e+03   -4.29872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10252e+03    1.51122e+05    7.98401e+05   -4.44990e+04   -5.77487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22382e+04   -4.77903e+06    9.37146e+05   -3.84188e+06   -3.74965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.02255e+02    4.18537e+01    5.10272e-06

           Step           Time
       20585000    41170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60680e+03    2.60817e+04    1.76526e+04    1.66546e+03   -4.36267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00512e+03    1.50957e+05    7.95275e+05   -4.43226e+04   -5.76599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21042e+04   -4.77333e+06    9.35986e+05   -3.83734e+06   -3.74962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.00657e+02   -8.42859e+00    5.11356e-06

           Step           Time
       20590000    41180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28655e+03    2.56651e+04    1.78578e+04    1.62685e+03   -4.16780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99851e+03    1.51595e+05    7.97062e+05   -4.44502e+04   -5.77385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20595e+04   -4.77931e+06    9.33032e+05   -3.84628e+06   -3.74961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11781e+02   -2.01812e+02    1.54658e+01    5.00630e-06

           Step           Time
       20595000    41190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16558e+03    2.60042e+04    1.77378e+04    1.58079e+03   -4.37020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28303e+03    1.51687e+05    7.93810e+05   -4.43853e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22158e+04   -4.77589e+06    9.36646e+05   -3.83924e+06   -3.74957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.01224e+02   -9.62100e+00    5.00380e-06

           Step           Time
       20600000    41200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32970e+03    2.59100e+04    1.76902e+04    1.65504e+03   -4.26260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15801e+03    1.51422e+05    7.99419e+05   -4.44672e+04   -5.77134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18811e+04   -4.77460e+06    9.38792e+05   -3.83581e+06   -3.74958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.01966e+02    7.43392e+01    5.08661e-06

           Step           Time
       20605000    41210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41675e+03    2.61143e+04    1.73716e+04    1.56713e+03   -4.21550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18138e+03    1.50672e+05    7.92340e+05   -4.43991e+04   -5.76574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20656e+04   -4.77663e+06    9.35821e+05   -3.84081e+06   -3.74951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.01349e+02   -6.55912e+01    5.08825e-06

           Step           Time
       20610000    41220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43824e+03    2.58486e+04    1.75514e+04    1.60473e+03   -4.35561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10402e+03    1.51194e+05    7.96528e+05   -4.44165e+04   -5.77055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23512e+04   -4.77670e+06    9.37450e+05   -3.83925e+06   -3.74949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.01506e+02    6.71219e-01    4.96824e-06

           Step           Time
       20615000    41230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69198e+03    2.62042e+04    1.76263e+04    1.60967e+03   -4.42475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05078e+03    1.50807e+05    8.00261e+05   -4.44216e+04   -5.77355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23670e+04   -4.77578e+06    9.37094e+05   -3.83869e+06   -3.74953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.01553e+02    5.72921e+01    5.07380e-06

           Step           Time
       20620000    41240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32857e+03    2.58212e+04    1.76907e+04    1.59844e+03   -4.29072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12485e+03    1.51729e+05    7.92321e+05   -4.44061e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22713e+04   -4.77856e+06    9.36619e+05   -3.84194e+06   -3.74949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.01413e+02   -4.94203e+01    4.97977e-06

           Step           Time
       20625000    41250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52718e+03    2.60496e+04    1.78108e+04    1.56888e+03   -4.37185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07838e+03    1.50662e+05    7.94998e+05   -4.44233e+04   -5.76994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22363e+04   -4.77781e+06    9.33307e+05   -3.84450e+06   -3.74941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11873e+02   -2.01568e+02   -1.96500e+01    5.02658e-06

           Step           Time
       20630000    41260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95928e+03    2.57942e+04    1.76585e+04    1.60343e+03   -4.28169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19498e+03    1.51827e+05    7.95801e+05   -4.43948e+04   -5.76936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20555e+04   -4.77614e+06    9.35238e+05   -3.84090e+06   -3.74949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.01311e+02   -1.19043e+01    4.94410e-06

           Step           Time
       20635000    41270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43680e+03    2.60205e+04    1.74134e+04    1.59106e+03   -4.32243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13071e+03    1.51116e+05    7.92103e+05   -4.43270e+04   -5.76342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21423e+04   -4.77411e+06    9.37005e+05   -3.83711e+06   -3.74955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.00697e+02   -9.08846e+01    5.00546e-06

           Step           Time
       20640000    41280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41969e+03    2.63502e+04    1.76991e+04    1.63531e+03   -4.26061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14038e+03    1.50845e+05    7.95715e+05   -4.43658e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22536e+04   -4.77532e+06    9.34508e+05   -3.84081e+06   -3.74934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.01047e+02   -1.43329e+01    4.87630e-06

           Step           Time
       20645000    41290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57849e+03    2.62389e+04    1.76097e+04    1.62959e+03   -4.27357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18363e+03    1.50762e+05    7.98688e+05   -4.42996e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23885e+04   -4.77329e+06    9.36566e+05   -3.83672e+06   -3.74936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.00449e+02    9.82452e+00    4.95862e-06

           Step           Time
       20650000    41300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23982e+03    2.60757e+04    1.75318e+04    1.63118e+03   -4.19140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14817e+03    1.50772e+05    7.99623e+05   -4.44257e+04   -5.77297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22445e+04   -4.77632e+06    9.35646e+05   -3.84067e+06   -3.74941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.01590e+02    6.75931e+01    5.05450e-06

           Step           Time
       20655000    41310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40825e+03    2.60604e+04    1.76081e+04    1.58827e+03   -4.27178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13967e+03    1.50902e+05    8.00251e+05   -4.44215e+04   -5.77291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22454e+04   -4.77540e+06    9.37809e+05   -3.83759e+06   -3.74942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.01552e+02    7.35239e+01    5.00021e-06

           Step           Time
       20660000    41320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13945e+03    2.59616e+04    1.79011e+04    1.62118e+03   -4.40411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08082e+03    1.50916e+05    7.94464e+05   -4.44256e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20870e+04   -4.77813e+06    9.35551e+05   -3.84258e+06   -3.74941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.01589e+02   -1.08455e+01    4.96118e-06

           Step           Time
       20665000    41330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15002e+03    2.57484e+04    1.75105e+04    1.60378e+03   -4.27810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11827e+03    1.50711e+05    7.93330e+05   -4.44231e+04   -5.76784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19499e+04   -4.77842e+06    9.35238e+05   -3.84318e+06   -3.74943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.01566e+02   -5.54530e+01    4.97941e-06

           Step           Time
       20670000    41340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54829e+03    2.63637e+04    1.78942e+04    1.64214e+03   -4.41001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94499e+03    1.50759e+05    7.93294e+05   -4.44367e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24648e+04   -4.77743e+06    9.36158e+05   -3.84127e+06   -3.74935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.01689e+02   -5.15176e+01    4.91820e-06

           Step           Time
       20675000    41350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39533e+03    2.57778e+04    1.77916e+04    1.55692e+03   -4.43776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09660e+03    1.51274e+05    7.96704e+05   -4.43907e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20996e+04   -4.77919e+06    9.36007e+05   -3.84318e+06   -3.74929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.01273e+02   -1.02150e+01    5.03444e-06

           Step           Time
       20680000    41360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56577e+03    2.62004e+04    1.76627e+04    1.48732e+03   -4.35831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02402e+03    1.50830e+05    7.96796e+05   -4.43998e+04   -5.77196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22086e+04   -4.77794e+06    9.39115e+05   -3.83882e+06   -3.74931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13813e+02   -2.01355e+02    5.58365e-01    5.05509e-06

           Step           Time
       20685000    41370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38756e+03    2.59777e+04    1.76400e+04    1.53399e+03   -4.34421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07421e+03    1.51216e+05    7.94267e+05   -4.43630e+04   -5.76852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21019e+04   -4.77702e+06    9.32848e+05   -3.84418e+06   -3.74924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11719e+02   -2.01022e+02   -6.26203e+01    4.95081e-06

           Step           Time
       20690000    41380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57292e+03    2.66729e+04    1.77136e+04    1.65804e+03   -4.36787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98460e+03    1.50069e+05    7.99065e+05   -4.43140e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21135e+04   -4.77386e+06    9.38134e+05   -3.83573e+06   -3.74928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.00579e+02    2.21190e+01    4.88496e-06

           Step           Time
       20695000    41390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42589e+03    2.63390e+04    1.76998e+04    1.61981e+03   -4.32844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09253e+03    1.50896e+05    7.95430e+05   -4.44109e+04   -5.77040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21501e+04   -4.77748e+06    9.39308e+05   -3.83817e+06   -3.74927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13878e+02   -2.01456e+02   -2.41910e+00    5.01269e-06

Writing checkpoint, step 20696500 at Mon Mar 25 05:51:56 2024


           Step           Time
       20700000    41400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55277e+03    2.62936e+04    1.76250e+04    1.54340e+03   -4.34488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13003e+03    1.50944e+05    7.97790e+05   -4.43849e+04   -5.76994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20621e+04   -4.77473e+06    9.37059e+05   -3.83767e+06   -3.74921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.01221e+02    7.13579e+00    5.04241e-06

           Step           Time
       20705000    41410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46003e+03    2.64299e+04    1.76706e+04    1.66788e+03   -4.33411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11390e+03    1.50429e+05    8.01345e+05   -4.43789e+04   -5.77742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21222e+04   -4.77890e+06    9.36803e+05   -3.84210e+06   -3.74914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01166e+02    4.69754e+01    5.00212e-06

           Step           Time
       20710000    41420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61611e+03    2.57485e+04    1.77568e+04    1.64382e+03   -4.43333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98397e+03    1.50610e+05    7.99693e+05   -4.43733e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23075e+04   -4.77562e+06    9.34585e+05   -3.84104e+06   -3.74912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.01115e+02    2.39830e+01    5.02946e-06

           Step           Time
       20715000    41430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43379e+03    2.58404e+04    1.76281e+04    1.60095e+03   -4.26848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97933e+03    1.50367e+05    7.93325e+05   -4.43767e+04   -5.76738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24127e+04   -4.77743e+06    9.36139e+05   -3.84130e+06   -3.74920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.01146e+02   -6.15348e+01    5.01558e-06

           Step           Time
       20720000    41440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25149e+03    2.58045e+04    1.76355e+04    1.66991e+03   -4.31934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09904e+03    1.50491e+05    7.98845e+05   -4.43792e+04   -5.77275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22578e+04   -4.77740e+06    9.34799e+05   -3.84260e+06   -3.74913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.01169e+02    4.10473e+01    4.99337e-06

           Step           Time
       20725000    41450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40352e+03    2.61801e+04    1.78094e+04    1.57292e+03   -4.27154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21099e+03    1.50288e+05    7.94834e+05   -4.43486e+04   -5.76394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21371e+04   -4.77212e+06    9.36290e+05   -3.83583e+06   -3.74913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.00892e+02    2.28090e+01    4.93387e-06

           Step           Time
       20730000    41460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61163e+03    2.64401e+04    1.78011e+04    1.64883e+03   -4.27748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06239e+03    1.50102e+05    7.99825e+05   -4.44190e+04   -5.77248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21060e+04   -4.77558e+06    9.38573e+05   -3.83701e+06   -3.74909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.01529e+02    5.02749e+01    5.02158e-06

           Step           Time
       20735000    41470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58900e+03    2.63105e+04    1.78113e+04    1.67128e+03   -4.34834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00004e+03    1.50397e+05    7.97315e+05   -4.44091e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21939e+04   -4.77430e+06    9.40466e+05   -3.83383e+06   -3.74909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.01440e+02    1.99395e+01    4.89285e-06

           Step           Time
       20740000    41480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60554e+03    2.59654e+04    1.77148e+04    1.69625e+03   -4.30291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19769e+03    1.50726e+05    7.96047e+05   -4.43536e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23028e+04   -4.77354e+06    9.39609e+05   -3.83393e+06   -3.74904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13979e+02   -2.00937e+02   -8.62576e+00    4.81864e-06

           Step           Time
       20745000    41490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22870e+03    2.57405e+04    1.77686e+04    1.63265e+03   -4.24937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00313e+03    1.50779e+05    7.96328e+05   -4.43460e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23475e+04   -4.77583e+06    9.38520e+05   -3.83731e+06   -3.74907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.00868e+02   -2.62035e+01    5.04015e-06

           Step           Time
       20750000    41500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41870e+03    2.59324e+04    1.77943e+04    1.56922e+03   -4.35187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20984e+03    1.50527e+05    7.96107e+05   -4.43917e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19367e+04   -4.77827e+06    9.38138e+05   -3.84013e+06   -3.74903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.01282e+02   -6.63412e+00    4.93847e-06

           Step           Time
       20755000    41510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50445e+03    2.61354e+04    1.75932e+04    1.54646e+03   -4.45457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15191e+03    1.50865e+05    7.91954e+05   -4.43598e+04   -5.76663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23529e+04   -4.77734e+06    9.35442e+05   -3.84190e+06   -3.74895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.00993e+02   -9.97947e+01    4.87841e-06

           Step           Time
       20760000    41520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71039e+03    2.60923e+04    1.76981e+04    1.52069e+03   -4.44489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02649e+03    1.50934e+05    7.96252e+05   -4.44339e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21829e+04   -4.77699e+06    9.36440e+05   -3.84055e+06   -3.74895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.01665e+02    1.37820e+01    5.01405e-06

           Step           Time
       20765000    41530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58866e+03    2.58491e+04    1.76535e+04    1.59744e+03   -4.30936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13044e+03    1.50801e+05    7.95956e+05   -4.43929e+04   -5.77043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22375e+04   -4.77732e+06    9.35622e+05   -3.84169e+06   -3.74893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.01293e+02    1.97270e+00    4.91664e-06

           Step           Time
       20770000    41540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77814e+03    2.60948e+04    1.76838e+04    1.58370e+03   -4.33407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10317e+03    1.49852e+05    7.98546e+05   -4.43931e+04   -5.77207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20512e+04   -4.77711e+06    9.35536e+05   -3.84157e+06   -3.74892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.01295e+02    1.63088e+01    4.97321e-06

           Step           Time
       20775000    41550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52940e+03    2.62225e+04    1.78122e+04    1.59925e+03   -4.26331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11844e+03    1.49911e+05    7.95149e+05   -4.43785e+04   -5.77211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23731e+04   -4.78003e+06    9.36063e+05   -3.84397e+06   -3.74888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.01162e+02   -7.46028e+01    4.92944e-06

           Step           Time
       20780000    41560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39517e+03    2.59264e+04    1.77578e+04    1.47754e+03   -4.37187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22276e+03    1.50919e+05    7.97009e+05   -4.44364e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20891e+04   -4.77775e+06    9.35954e+05   -3.84179e+06   -3.74885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.01687e+02    4.80984e+01    4.94270e-06

           Step           Time
       20785000    41570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67960e+03    2.61973e+04    1.76619e+04    1.56089e+03   -4.34829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12079e+03    1.50247e+05    7.95706e+05   -4.43548e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22501e+04   -4.77715e+06    9.34316e+05   -3.84284e+06   -3.74880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.00948e+02   -2.35984e+01    4.93953e-06

           Step           Time
       20790000    41580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43701e+03    2.59598e+04    1.77701e+04    1.66630e+03   -4.48285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12470e+03    1.51096e+05    7.96390e+05   -4.44580e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22375e+04   -4.77541e+06    9.35894e+05   -3.83952e+06   -3.74883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.01883e+02    1.75275e+01    5.09535e-06

           Step           Time
       20795000    41590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74895e+03    2.61620e+04    1.77540e+04    1.56397e+03   -4.29611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07016e+03    1.50426e+05    7.96667e+05   -4.43292e+04   -5.76752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24254e+04   -4.77333e+06    9.37087e+05   -3.83624e+06   -3.74878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.00717e+02   -1.91659e+01    4.92621e-06

           Step           Time
       20800000    41600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54879e+03    2.60107e+04    1.76814e+04    1.60232e+03   -4.43829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12330e+03    1.50451e+05    7.95422e+05   -4.44039e+04   -5.76955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22354e+04   -4.77732e+06    9.33401e+05   -3.84392e+06   -3.74874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.01393e+02   -2.33425e+01    5.10296e-06

           Step           Time
       20805000    41610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37854e+03    2.56208e+04    1.76445e+04    1.58734e+03   -4.28609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03984e+03    1.50854e+05    7.95142e+05   -4.43439e+04   -5.76886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23959e+04   -4.77683e+06    9.35477e+05   -3.84135e+06   -3.74876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.00850e+02   -6.12485e+01    4.86662e-06

           Step           Time
       20810000    41620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70508e+03    2.58425e+04    1.77094e+04    1.62997e+03   -4.32212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08927e+03    1.50945e+05    7.91492e+05   -4.43979e+04   -5.76096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20756e+04   -4.77219e+06    9.38284e+05   -3.83390e+06   -3.74876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.01338e+02   -2.37714e+01    5.05789e-06

           Step           Time
       20815000    41630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36440e+03    2.58262e+04    1.80038e+04    1.63591e+03   -4.37639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31387e+03    1.50214e+05    7.99648e+05   -4.43583e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20894e+04   -4.77686e+06    9.35258e+05   -3.84160e+06   -3.74867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.00979e+02    6.13532e+01    5.09318e-06

           Step           Time
       20820000    41640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43610e+03    2.61862e+04    1.78033e+04    1.54906e+03   -4.38054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22684e+03    1.50581e+05    7.93927e+05   -4.44195e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21730e+04   -4.77399e+06    9.36055e+05   -3.83794e+06   -3.74865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.01534e+02   -1.60153e+01    5.00873e-06

           Step           Time
       20825000    41650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37107e+03    2.63255e+04    1.76533e+04    1.52080e+03   -4.26641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04445e+03    1.50568e+05    7.93432e+05   -4.44410e+04   -5.76700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22306e+04   -4.77656e+06    9.37937e+05   -3.83862e+06   -3.74865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.01729e+02   -1.63379e+01    4.93942e-06

           Step           Time
       20830000    41660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39801e+03    2.58014e+04    1.79247e+04    1.52969e+03   -4.37345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11039e+03    1.50713e+05    7.95731e+05   -4.44417e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22069e+04   -4.77877e+06    9.32700e+05   -3.84607e+06   -3.74859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11670e+02   -2.01736e+02   -5.35014e+00    5.04334e-06

           Step           Time
       20835000    41670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16925e+03    2.60644e+04    1.78128e+04    1.65802e+03   -4.42432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25122e+03    1.50758e+05    7.97370e+05   -4.43852e+04   -5.77085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21050e+04   -4.77647e+06    9.38342e+05   -3.83812e+06   -3.74865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.01223e+02    2.64119e+01    4.93343e-06

           Step           Time
       20840000    41680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74575e+03    2.62043e+04    1.78825e+04    1.61802e+03   -4.40403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21456e+03    1.50329e+05    7.98569e+05   -4.43865e+04   -5.76942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23373e+04   -4.77330e+06    9.39485e+05   -3.83382e+06   -3.74860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13937e+02   -2.01235e+02    4.26138e+01    4.93883e-06

           Step           Time
       20845000    41690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50058e+03    2.63061e+04    1.77060e+04    1.55431e+03   -4.35491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17701e+03    1.51027e+05    7.99339e+05   -4.43943e+04   -5.77564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18336e+04   -4.77894e+06    9.36768e+05   -3.84217e+06   -3.74853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.01305e+02    2.55432e+01    5.03410e-06

           Step           Time
       20850000    41700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49574e+03    2.57711e+04    1.79090e+04    1.65509e+03   -4.46371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06175e+03    1.50617e+05    8.01825e+05   -4.44185e+04   -5.78013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21602e+04   -4.78152e+06    9.38255e+05   -3.84327e+06   -3.74856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.01525e+02    5.27592e+01    4.89174e-06

           Step           Time
       20855000    41710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46607e+03    2.54769e+04    1.77562e+04    1.65563e+03   -4.35143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20103e+03    1.51124e+05    7.97215e+05   -4.44030e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21347e+04   -4.77623e+06    9.36086e+05   -3.84015e+06   -3.74857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01384e+02    2.89443e+01    4.96052e-06

           Step           Time
       20860000    41720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61264e+03    2.58882e+04    1.77733e+04    1.56853e+03   -4.21100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11883e+03    1.50685e+05    7.99942e+05   -4.43972e+04   -5.77349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21921e+04   -4.77632e+06    9.35963e+05   -3.84036e+06   -3.74846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.01332e+02    8.71353e-01    4.96958e-06

           Step           Time
       20865000    41730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33534e+03    2.60730e+04    1.76483e+04    1.59526e+03   -4.36046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09498e+03    1.50968e+05    7.95777e+05   -4.43908e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22067e+04   -4.77456e+06    9.39415e+05   -3.83514e+06   -3.74850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13914e+02   -2.01274e+02    3.22044e+00    5.18774e-06

           Step           Time
       20870000    41740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62579e+03    2.62444e+04    1.76587e+04    1.69277e+03   -4.31854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04761e+03    1.51091e+05    7.98324e+05   -4.44276e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21514e+04   -4.77485e+06    9.36013e+05   -3.83884e+06   -3.74849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.01607e+02    1.99272e+01    4.94567e-06

           Step           Time
       20875000    41750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84363e+03    2.63845e+04    1.77071e+04    1.67159e+03   -4.35064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18694e+03    1.50663e+05    7.96116e+05   -4.44053e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21243e+04   -4.77611e+06    9.38749e+05   -3.83736e+06   -3.74847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.01405e+02   -7.14951e-01    4.99712e-06

           Step           Time
       20880000    41760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55120e+03    2.62733e+04    1.78260e+04    1.58976e+03   -4.30989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12459e+03    1.50624e+05    8.00468e+05   -4.44068e+04   -5.77504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18722e+04   -4.77743e+06    9.38319e+05   -3.83911e+06   -3.74849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.01419e+02    4.97367e+01    4.95512e-06

           Step           Time
       20885000    41770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38668e+03    2.60167e+04    1.76178e+04    1.60849e+03   -4.31263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04842e+03    1.51194e+05    7.99719e+05   -4.44350e+04   -5.77597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23004e+04   -4.77882e+06    9.39636e+05   -3.83919e+06   -3.74850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.01675e+02    3.11429e+01    5.06345e-06

           Step           Time
       20890000    41780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47811e+03    2.63168e+04    1.78112e+04    1.61672e+03   -4.48484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06611e+03    1.50246e+05    7.95500e+05   -4.44194e+04   -5.77029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20723e+04   -4.77808e+06    9.36627e+05   -3.84146e+06   -3.74846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.01533e+02   -1.82801e+01    5.01785e-06

           Step           Time
       20895000    41790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38261e+03    2.63391e+04    1.76533e+04    1.66091e+03   -4.28549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08977e+03    1.50714e+05    7.99458e+05   -4.44645e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20449e+04   -4.77817e+06    9.36631e+05   -3.84154e+06   -3.74837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.01942e+02    6.18634e+01    4.89226e-06

           Step           Time
       20900000    41800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37883e+03    2.59936e+04    1.78481e+04    1.55152e+03   -4.38206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11532e+03    1.50640e+05    8.01280e+05   -4.44283e+04   -5.77601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21528e+04   -4.77786e+06    9.37150e+05   -3.84071e+06   -3.74837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01614e+02    6.75640e+01    5.00832e-06

           Step           Time
       20905000    41810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48116e+03    2.58022e+04    1.80373e+04    1.52035e+03   -4.40734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19247e+03    1.50276e+05    7.94086e+05   -4.43977e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20808e+04   -4.77880e+06    9.36925e+05   -3.84188e+06   -3.74837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.01336e+02   -6.22113e+01    4.90670e-06

Writing checkpoint, step 20907400 at Mon Mar 25 06:06:56 2024


           Step           Time
       20910000    41820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72429e+03    2.60049e+04    1.78561e+04    1.58469e+03   -4.35360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11587e+03    1.50137e+05    7.95972e+05   -4.44260e+04   -5.76846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21859e+04   -4.77566e+06    9.36495e+05   -3.83917e+06   -3.74835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.01593e+02    2.31918e+01    4.84337e-06

           Step           Time
       20915000    41830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19294e+03    2.65958e+04    1.77064e+04    1.60725e+03   -4.34940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23151e+03    1.50628e+05    7.92958e+05   -4.43527e+04   -5.76476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21985e+04   -4.77434e+06    9.37091e+05   -3.83725e+06   -3.74837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.00929e+02   -6.18449e+01    5.05727e-06

           Step           Time
       20920000    41840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64478e+03    2.61108e+04    1.79126e+04    1.57832e+03   -4.33909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12305e+03    1.50361e+05    7.96127e+05   -4.43879e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19466e+04   -4.77742e+06    9.35582e+05   -3.84184e+06   -3.74835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01247e+02   -2.29321e+01    4.97481e-06

           Step           Time
       20925000    41850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56810e+03    2.61192e+04    1.77149e+04    1.56856e+03   -4.38568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21780e+03    1.50710e+05    7.98602e+05   -4.43772e+04   -5.77561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20435e+04   -4.77983e+06    9.38092e+05   -3.84174e+06   -3.74832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.01151e+02    1.73671e+01    4.93320e-06

           Step           Time
       20930000    41860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25624e+03    2.60215e+04    1.80074e+04    1.68007e+03   -4.49399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16848e+03    1.51085e+05    7.98118e+05   -4.44037e+04   -5.77090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21997e+04   -4.77526e+06    9.35803e+05   -3.83946e+06   -3.74828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.01391e+02    5.34478e+01    5.03436e-06

           Step           Time
       20935000    41870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26526e+03    2.61364e+04    1.78478e+04    1.57928e+03   -4.38195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20511e+03    1.51111e+05    7.99256e+05   -4.44206e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19921e+04   -4.77458e+06    9.37844e+05   -3.83673e+06   -3.74829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.01543e+02    7.94413e+01    4.94613e-06

           Step           Time
       20940000    41880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48330e+03    2.61331e+04    1.73588e+04    1.53422e+03   -4.30248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16162e+03    1.50327e+05    7.98937e+05   -4.44012e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21425e+04   -4.77450e+06    9.36682e+05   -3.83781e+06   -3.74829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01368e+02    4.72700e+01    4.98935e-06

           Step           Time
       20945000    41890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45747e+03    2.64783e+04    1.78810e+04    1.52002e+03   -4.39933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14487e+03    1.50603e+05    7.93888e+05   -4.44041e+04   -5.76900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21660e+04   -4.77767e+06    9.35788e+05   -3.84188e+06   -3.74821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.01395e+02   -3.82184e+01    4.83592e-06

           Step           Time
       20950000    41900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41406e+03    2.61114e+04    1.78772e+04    1.56707e+03   -4.25431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20067e+03    1.50613e+05    8.00307e+05   -4.44378e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21599e+04   -4.77611e+06    9.39095e+05   -3.83701e+06   -3.74821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.01700e+02    8.31475e+01    5.03418e-06

           Step           Time
       20955000    41910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59237e+03    2.61765e+04    1.77035e+04    1.63398e+03   -4.30808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10355e+03    1.50409e+05    7.94640e+05   -4.43595e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22476e+04   -4.77849e+06    9.38592e+05   -3.83990e+06   -3.74825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.00990e+02   -5.45847e+01    4.95935e-06

           Step           Time
       20960000    41920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40686e+03    2.58609e+04    1.77870e+04    1.59646e+03   -4.23202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12677e+03    1.50616e+05    7.95819e+05   -4.43564e+04   -5.76859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24967e+04   -4.77547e+06    9.37398e+05   -3.83807e+06   -3.74824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.00963e+02   -2.85301e+01    4.93647e-06

           Step           Time
       20965000    41930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58018e+03    2.61871e+04    1.76362e+04    1.60481e+03   -4.24720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23454e+03    1.50632e+05    7.96449e+05   -4.44139e+04   -5.77191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20476e+04   -4.77820e+06    9.37996e+05   -3.84020e+06   -3.74818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.01483e+02    3.79984e+00    4.96128e-06

           Step           Time
       20970000    41940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18951e+03    2.61350e+04    1.79452e+04    1.62294e+03   -4.34574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13043e+03    1.50549e+05    7.93322e+05   -4.44286e+04   -5.76295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22758e+04   -4.77256e+06    9.37817e+05   -3.83474e+06   -3.74821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.01616e+02   -6.39511e-01    5.03247e-06

           Step           Time
       20975000    41950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31388e+03    2.61689e+04    1.77608e+04    1.60931e+03   -4.41388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15006e+03    1.50774e+05    7.95635e+05   -4.44379e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19152e+04   -4.77560e+06    9.36627e+05   -3.83897e+06   -3.74816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.01700e+02    2.48009e+01    5.11640e-06

           Step           Time
       20980000    41960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40606e+03    2.59033e+04    1.76443e+04    1.59717e+03   -4.35720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08273e+03    1.50101e+05    7.95847e+05   -4.43821e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20480e+04   -4.77832e+06    9.37835e+05   -3.84048e+06   -3.74819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.01195e+02   -2.94534e+00    5.07105e-06

           Step           Time
       20985000    41970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52146e+03    2.62296e+04    1.77357e+04    1.60780e+03   -4.44401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19476e+03    1.49898e+05    7.96421e+05   -4.44451e+04   -5.76533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22484e+04   -4.77236e+06    9.35573e+05   -3.83679e+06   -3.74810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.01766e+02    1.61813e+01    5.04313e-06

           Step           Time
       20990000    41980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55415e+03    2.60082e+04    1.77811e+04    1.62728e+03   -4.34032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16410e+03    1.50105e+05    7.92450e+05   -4.43649e+04   -5.76248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21737e+04   -4.77333e+06    9.35532e+05   -3.83779e+06   -3.74811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.01039e+02   -4.61280e+01    5.14731e-06

           Step           Time
       20995000    41990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60487e+03    2.64402e+04    1.77672e+04    1.62676e+03   -4.37772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13171e+03    1.50077e+05    7.94938e+05   -4.43385e+04   -5.76339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19843e+04   -4.77153e+06    9.36584e+05   -3.83495e+06   -3.74808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.00800e+02    1.74769e+01    4.95477e-06

           Step           Time
       21000000    42000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50072e+03    2.56878e+04    1.76200e+04    1.49620e+03   -4.30167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14559e+03    1.50780e+05    7.97248e+05   -4.44700e+04   -5.77424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19797e+04   -4.78055e+06    9.32980e+05   -3.84757e+06   -3.74802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11763e+02   -2.01992e+02    3.24040e+01    4.86517e-06

           Step           Time
       21005000    42010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61347e+03    2.60403e+04    1.77941e+04    1.54420e+03   -4.35264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11401e+03    1.50498e+05    7.98991e+05   -4.44754e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23682e+04   -4.77887e+06    9.38032e+05   -3.84084e+06   -3.74809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.02041e+02    2.81634e+01    5.05209e-06

           Step           Time
       21010000    42020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44061e+03    2.62895e+04    1.78415e+04    1.66693e+03   -4.59382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24896e+03    1.50516e+05    7.92832e+05   -4.43868e+04   -5.76283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21369e+04   -4.77284e+06    9.39894e+05   -3.83294e+06   -3.74809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14074e+02   -2.01238e+02   -2.88643e+01    4.87970e-06

           Step           Time
       21015000    42030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71146e+03    2.54161e+04    1.77123e+04    1.56283e+03   -4.32722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10955e+03    1.50865e+05    7.94276e+05   -4.44447e+04   -5.77028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19961e+04   -4.77940e+06    9.36733e+05   -3.84267e+06   -3.74813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.01762e+02   -3.02941e+01    5.00931e-06

           Step           Time
       21020000    42040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09320e+03    2.61532e+04    1.76574e+04    1.67434e+03   -4.38395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13748e+03    1.50838e+05    7.99579e+05   -4.44467e+04   -5.77642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22632e+04   -4.77985e+06    9.37162e+05   -3.84269e+06   -3.74808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.01781e+02    5.28722e+01    4.88017e-06

           Step           Time
       21025000    42050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43218e+03    2.64117e+04    1.78317e+04    1.56765e+03   -4.32206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11552e+03    1.51002e+05    7.91835e+05   -4.43497e+04   -5.76468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21647e+04   -4.77499e+06    9.39323e+05   -3.83567e+06   -3.74810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.00901e+02   -7.21016e+01    4.93645e-06

           Step           Time
       21030000    42060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58756e+03    2.62652e+04    1.77031e+04    1.67160e+03   -4.39408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24651e+03    1.50083e+05    7.97048e+05   -4.44386e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21977e+04   -4.77492e+06    9.36551e+05   -3.83837e+06   -3.74795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.01707e+02    5.22672e+01    4.89020e-06

           Step           Time
       21035000    42070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37907e+03    2.63301e+04    1.76472e+04    1.56029e+03   -4.40028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22558e+03    1.50570e+05    7.93230e+05   -4.44091e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20293e+04   -4.77598e+06    9.37865e+05   -3.83811e+06   -3.74797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.01439e+02   -3.54142e+01    4.87107e-06

           Step           Time
       21040000    42080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58446e+03    2.61598e+04    1.75088e+04    1.57325e+03   -4.24269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99099e+03    1.50702e+05    7.94766e+05   -4.43928e+04   -5.76807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21689e+04   -4.77625e+06    9.36086e+05   -3.84016e+06   -3.74791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01292e+02   -4.73556e+01    4.94040e-06

           Step           Time
       21045000    42090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67660e+03    2.58771e+04    1.76633e+04    1.57870e+03   -4.39124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16552e+03    1.50471e+05    7.93536e+05   -4.43550e+04   -5.76684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20657e+04   -4.77656e+06    9.35131e+05   -3.84142e+06   -3.74787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.00949e+02   -6.62698e+01    4.80509e-06

           Step           Time
       21050000    42100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14842e+03    2.56776e+04    1.79027e+04    1.52048e+03   -4.36707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19475e+03    1.50731e+05    7.91789e+05   -4.44050e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23315e+04   -4.77765e+06    9.34824e+05   -3.84282e+06   -3.74791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.01403e+02   -6.57280e+01    4.87891e-06

           Step           Time
       21055000    42110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55369e+03    2.58304e+04    1.79096e+04    1.61261e+03   -4.39777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20454e+03    1.50555e+05    7.93844e+05   -4.43584e+04   -5.76190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24671e+04   -4.77068e+06    9.34378e+05   -3.83630e+06   -3.74780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.00981e+02   -2.56562e+01    4.89309e-06

           Step           Time
       21060000    42120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37083e+03    2.61998e+04    1.79270e+04    1.63316e+03   -4.43015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99153e+03    1.50727e+05    7.96057e+05   -4.43506e+04   -5.76926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22214e+04   -4.77592e+06    9.38937e+05   -3.83698e+06   -3.74786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.00910e+02   -1.40168e+01    5.01048e-06

           Step           Time
       21065000    42130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30910e+03    2.60267e+04    1.77836e+04    1.63455e+03   -4.27990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07595e+03    1.51605e+05    8.00693e+05   -4.44056e+04   -5.77604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25262e+04   -4.77707e+06    9.37323e+05   -3.83974e+06   -3.74780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.01408e+02    5.26031e+01    5.09282e-06

           Step           Time
       21070000    42140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42649e+03    2.63922e+04    1.79520e+04    1.65769e+03   -4.51467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16275e+03    1.50267e+05    7.97512e+05   -4.43742e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23123e+04   -4.77499e+06    9.39703e+05   -3.83529e+06   -3.74782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14010e+02   -2.01123e+02    2.49449e+01    4.94011e-06

           Step           Time
       21075000    42150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20597e+03    2.57914e+04    1.76977e+04    1.57323e+03   -4.35887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16944e+03    1.50799e+05    7.98117e+05   -4.44253e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21166e+04   -4.77809e+06    9.36849e+05   -3.84124e+06   -3.74779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01586e+02    3.47382e+01    4.99114e-06

           Step           Time
       21080000    42160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48563e+03    2.59209e+04    1.78618e+04    1.51420e+03   -4.43916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97918e+03    1.51106e+05    7.94204e+05   -4.43915e+04   -5.76620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21511e+04   -4.77481e+06    9.35067e+05   -3.83974e+06   -3.74777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01280e+02   -3.06734e+01    4.77853e-06

           Step           Time
       21085000    42170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36917e+03    2.60136e+04    1.77500e+04    1.55413e+03   -4.44258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09126e+03    1.51275e+05    7.93157e+05   -4.43776e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20848e+04   -4.77622e+06    9.36391e+05   -3.83983e+06   -3.74775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.01155e+02   -8.37368e+01    4.79350e-06

           Step           Time
       21090000    42180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40058e+03    2.57963e+04    1.78820e+04    1.68778e+03   -4.41049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00400e+03    1.51081e+05    7.95009e+05   -4.44474e+04   -5.76554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20345e+04   -4.77350e+06    9.36298e+05   -3.83720e+06   -3.74776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.01787e+02   -8.23685e-01    5.04482e-06

           Step           Time
       21095000    42190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31706e+03    2.58175e+04    1.78141e+04    1.64610e+03   -4.49218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17059e+03    1.51452e+05    7.98586e+05   -4.44151e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77732e+06    9.34630e+05   -3.84269e+06   -3.74768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.01494e+02    5.10527e+01    4.98611e-06

           Step           Time
       21100000    42200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31124e+03    2.57634e+04    1.78493e+04    1.63193e+03   -4.30754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13199e+03    1.51545e+05    7.97854e+05   -4.44085e+04   -5.77462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22238e+04   -4.77903e+06    9.36480e+05   -3.84255e+06   -3.74768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.01434e+02    2.64523e+00    4.80159e-06

           Step           Time
       21105000    42210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43131e+03    2.59477e+04    1.77633e+04    1.55693e+03   -4.44825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18023e+03    1.50987e+05    7.96964e+05   -4.43320e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22672e+04   -4.77261e+06    9.36313e+05   -3.83630e+06   -3.74768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.00742e+02   -7.08740e-01    4.92620e-06

           Step           Time
       21110000    42220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41180e+03    2.60396e+04    1.76821e+04    1.68650e+03   -4.39637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16666e+03    1.51354e+05    7.93073e+05   -4.43204e+04   -5.76280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24630e+04   -4.77164e+06    9.37280e+05   -3.83436e+06   -3.74766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.00636e+02   -3.50978e+01    4.96612e-06

           Step           Time
       21115000    42230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62162e+03    2.63254e+04    1.76655e+04    1.62863e+03   -4.30804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03584e+03    1.50695e+05    7.91515e+05   -4.43597e+04   -5.76138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21429e+04   -4.77242e+06    9.36375e+05   -3.83604e+06   -3.74760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.00993e+02   -4.26632e+01    4.91469e-06

Writing checkpoint, step 21115200 at Mon Mar 25 06:21:56 2024


           Step           Time
       21120000    42240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52306e+03    2.66056e+04    1.78283e+04    1.62604e+03   -4.47304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02547e+03    1.51160e+05    7.98843e+05   -4.44819e+04   -5.77370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20913e+04   -4.77695e+06    9.37813e+05   -3.83914e+06   -3.74759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.02100e+02    4.81828e+01    4.79542e-06

           Step           Time
       21125000    42250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47236e+03    2.61186e+04    1.77496e+04    1.58866e+03   -4.49198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27786e+03    1.50893e+05    7.93749e+05   -4.43921e+04   -5.76560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21350e+04   -4.77450e+06    9.37404e+05   -3.83710e+06   -3.74755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.01285e+02   -1.81788e+01    4.92397e-06

           Step           Time
       21130000    42260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38004e+03    2.62706e+04    1.77141e+04    1.55690e+03   -4.33187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03233e+03    1.50461e+05    7.93269e+05   -4.43493e+04   -5.76494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24646e+04   -4.77447e+06    9.35324e+05   -3.83914e+06   -3.74760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.00898e+02   -7.45285e+01    4.91900e-06

           Step           Time
       21135000    42270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54341e+03    2.61314e+04    1.76910e+04    1.49326e+03   -4.37868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08379e+03    1.50272e+05    7.95580e+05   -4.44348e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21546e+04   -4.77712e+06    9.38524e+05   -3.83859e+06   -3.74751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.01672e+02   -1.78274e+01    5.05021e-06

           Step           Time
       21140000    42280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47730e+03    2.56623e+04    1.77236e+04    1.59521e+03   -4.34522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24122e+03    1.50702e+05    7.95276e+05   -4.44151e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20356e+04   -4.77944e+06    9.35585e+05   -3.84386e+06   -3.74757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.01494e+02   -2.70250e+01    4.93306e-06

           Step           Time
       21145000    42290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34551e+03    2.58646e+04    1.76900e+04    1.62443e+03   -4.58187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02965e+03    1.51337e+05    7.98594e+05   -4.44753e+04   -5.77694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23228e+04   -4.78119e+06    9.36880e+05   -3.84431e+06   -3.74750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.02040e+02    2.36098e+01    4.97132e-06

           Step           Time
       21150000    42300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61721e+03    2.63505e+04    1.78287e+04    1.69219e+03   -4.40483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18915e+03    1.50472e+05    7.96649e+05   -4.44780e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21535e+04   -4.77810e+06    9.37843e+05   -3.84026e+06   -3.74748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.02065e+02    1.95275e+01    4.87519e-06

           Step           Time
       21155000    42310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36816e+03    2.59688e+04    1.76557e+04    1.63634e+03   -4.39975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05753e+03    1.50627e+05    7.97454e+05   -4.44281e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21975e+04   -4.77428e+06    9.38364e+05   -3.83591e+06   -3.74747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.01612e+02    2.37429e+01    5.10135e-06

           Step           Time
       21160000    42320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14082e+03    2.61629e+04    1.76932e+04    1.67038e+03   -4.35480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25716e+03    1.50527e+05    7.95830e+05   -4.44637e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23829e+04   -4.78011e+06    9.37698e+05   -3.84241e+06   -3.74741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.01934e+02    1.48646e+01    4.84778e-06

           Step           Time
       21165000    42330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17574e+03    2.61508e+04    1.77677e+04    1.63898e+03   -4.45728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18655e+03    1.50676e+05    7.96942e+05   -4.44278e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22179e+04   -4.77665e+06    9.36597e+05   -3.84005e+06   -3.74740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.01609e+02    2.78468e+01    4.82222e-06

           Step           Time
       21170000    42340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65073e+03    2.61731e+04    1.77643e+04    1.56003e+03   -4.31141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28271e+03    1.50948e+05    7.98668e+05   -4.43730e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21148e+04   -4.77484e+06    9.37429e+05   -3.83741e+06   -3.74737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.01113e+02    5.04745e+01    4.98341e-06

           Step           Time
       21175000    42350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19082e+03    2.59369e+04    1.75689e+04    1.58079e+03   -4.39708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14655e+03    1.51339e+05    7.99069e+05   -4.43555e+04   -5.77631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20819e+04   -4.78015e+06    9.35981e+05   -3.84417e+06   -3.74737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.00955e+02    1.01676e+01    4.91045e-06

           Step           Time
       21180000    42360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61941e+03    2.57699e+04    1.77133e+04    1.71306e+03   -4.44639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18928e+03    1.51507e+05    7.92895e+05   -4.43904e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22828e+04   -4.77597e+06    9.35584e+05   -3.84039e+06   -3.74739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01270e+02   -4.12955e+01    4.82790e-06

           Step           Time
       21185000    42370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33712e+03    2.59940e+04    1.77539e+04    1.56059e+03   -4.32478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25723e+03    1.50549e+05    7.94571e+05   -4.43881e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20327e+04   -4.77771e+06    9.36413e+05   -3.84129e+06   -3.74732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.01250e+02   -2.28826e+01    4.78226e-06

           Step           Time
       21190000    42380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38209e+03    2.58880e+04    1.76594e+04    1.59776e+03   -4.38890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00881e+03    1.51218e+05    7.98111e+05   -4.44020e+04   -5.77470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22020e+04   -4.77943e+06    9.38900e+05   -3.84053e+06   -3.74735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.01375e+02   -8.38524e+00    4.88652e-06

           Step           Time
       21195000    42390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83673e+03    2.60396e+04    1.78950e+04    1.52335e+03   -4.37260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00974e+03    1.50766e+05    7.87541e+05   -4.43189e+04   -5.75829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25243e+04   -4.77285e+06    9.37530e+05   -3.83532e+06   -3.74731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.00623e+02   -1.19486e+02    4.87385e-06

           Step           Time
       21200000    42400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48202e+03    2.59767e+04    1.75632e+04    1.64720e+03   -4.35857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12325e+03    1.50856e+05    7.99381e+05   -4.43626e+04   -5.77518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23442e+04   -4.77852e+06    9.36965e+05   -3.84156e+06   -3.74729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.01019e+02   -2.44705e+00    4.78821e-06

           Step           Time
       21205000    42410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59315e+03    2.63564e+04    1.77330e+04    1.65357e+03   -4.33995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07955e+03    1.50465e+05    7.98656e+05   -4.43289e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25393e+04   -4.77562e+06    9.37449e+05   -3.83817e+06   -3.74726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.00713e+02   -2.03572e+01    4.96502e-06

           Step           Time
       21210000    42420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52005e+03    2.61254e+04    1.78742e+04    1.63281e+03   -4.40754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18164e+03    1.50968e+05    7.95425e+05   -4.44582e+04   -5.76932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21891e+04   -4.77627e+06    9.35834e+05   -3.84044e+06   -3.74725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.01885e+02   -3.52586e+00    4.79705e-06

           Step           Time
       21215000    42430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33103e+03    2.57458e+04    1.75850e+04    1.57946e+03   -4.29424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17372e+03    1.51188e+05    7.97191e+05   -4.44329e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20141e+04   -4.77644e+06    9.35288e+05   -3.84115e+06   -3.74722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01655e+02    2.28322e+01    4.82853e-06

           Step           Time
       21220000    42440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71680e+03    2.54666e+04    1.77641e+04    1.68166e+03   -4.36348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13872e+03    1.51772e+05    7.95626e+05   -4.44550e+04   -5.76715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22059e+04   -4.77360e+06    9.36688e+05   -3.83691e+06   -3.74721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01856e+02    3.58479e+01    4.97523e-06

           Step           Time
       21225000    42450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58634e+03    2.64620e+04    1.75863e+04    1.56501e+03   -4.31733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13487e+03    1.50804e+05    7.93805e+05   -4.44049e+04   -5.76714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21933e+04   -4.77573e+06    9.34065e+05   -3.84166e+06   -3.74713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.01401e+02   -5.68958e+01    4.87823e-06

           Step           Time
       21230000    42460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25467e+03    2.58151e+04    1.77199e+04    1.58090e+03   -4.33178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26306e+03    1.50923e+05    7.94298e+05   -4.43868e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22540e+04   -4.77667e+06    9.36092e+05   -3.84058e+06   -3.74719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.01238e+02    2.06339e+01    4.86460e-06

           Step           Time
       21235000    42470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42412e+03    2.57398e+04    1.77692e+04    1.65880e+03   -4.49919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14414e+03    1.50968e+05    7.96511e+05   -4.43870e+04   -5.76920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19192e+04   -4.77595e+06    9.35777e+05   -3.84018e+06   -3.74716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.01240e+02   -2.19402e+01    4.83513e-06

           Step           Time
       21240000    42480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55742e+03    2.59307e+04    1.79555e+04    1.55991e+03   -4.31786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16154e+03    1.51366e+05    7.96732e+05   -4.43849e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22777e+04   -4.77431e+06    9.36925e+05   -3.83738e+06   -3.74714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.01221e+02   -1.78374e+01    4.88462e-06

           Step           Time
       21245000    42490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53082e+03    2.57201e+04    1.73721e+04    1.70291e+03   -4.27833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09402e+03    1.50971e+05    7.99103e+05   -4.44426e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22442e+04   -4.78005e+06    9.37338e+05   -3.84271e+06   -3.74714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.01744e+02    2.70806e+01    4.82817e-06

           Step           Time
       21250000    42500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33459e+03    2.58414e+04    1.75827e+04    1.60688e+03   -4.43406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11544e+03    1.51045e+05    7.98318e+05   -4.44062e+04   -5.77400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18608e+04   -4.77914e+06    9.34990e+05   -3.84415e+06   -3.74708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01414e+02    2.80263e+01    4.77194e-06

           Step           Time
       21255000    42510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50619e+03    2.62300e+04    1.78156e+04    1.71967e+03   -4.23028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01076e+03    1.50520e+05    7.95830e+05   -4.43759e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24531e+04   -4.77725e+06    9.38416e+05   -3.83883e+06   -3.74703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.01139e+02   -1.97669e+01    4.82612e-06

           Step           Time
       21260000    42520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45571e+03    2.62379e+04    1.76737e+04    1.57518e+03   -4.33908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10929e+03    1.50967e+05    7.96402e+05   -4.44327e+04   -5.77442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18811e+04   -4.78089e+06    9.36363e+05   -3.84453e+06   -3.74701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.01653e+02   -6.64410e+00    4.88412e-06

           Step           Time
       21265000    42530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62225e+03    2.62518e+04    1.78228e+04    1.61173e+03   -4.32944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18211e+03    1.51004e+05    7.96287e+05   -4.44501e+04   -5.77110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20088e+04   -4.77709e+06    9.40528e+05   -3.83656e+06   -3.74698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14286e+02   -2.01812e+02   -1.17627e+01    4.86141e-06

           Step           Time
       21270000    42540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16704e+03    2.59877e+04    1.75642e+04    1.61720e+03   -4.28635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16214e+03    1.50790e+05    7.96468e+05   -4.43683e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23786e+04   -4.77874e+06    9.34846e+05   -3.84389e+06   -3.74702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.01070e+02    1.26799e+01    4.71210e-06

           Step           Time
       21275000    42550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46704e+03    2.61075e+04    1.78604e+04    1.58192e+03   -4.41438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15623e+03    1.50609e+05    8.02229e+05   -4.44014e+04   -5.77371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20464e+04   -4.77447e+06    9.36554e+05   -3.83792e+06   -3.74695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.01370e+02    9.05069e+01    4.82345e-06

           Step           Time
       21280000    42560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21781e+03    2.59273e+04    1.77207e+04    1.67150e+03   -4.27986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14982e+03    1.50970e+05    7.95192e+05   -4.45024e+04   -5.77124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20297e+04   -4.77915e+06    9.38124e+05   -3.84102e+06   -3.74699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.02286e+02   -4.33746e-01    4.86407e-06

           Step           Time
       21285000    42570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70401e+03    2.59952e+04    1.79772e+04    1.59211e+03   -4.30233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01617e+03    1.50792e+05    7.96406e+05   -4.44092e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20533e+04   -4.77584e+06    9.39229e+05   -3.83661e+06   -3.74690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.01440e+02   -1.44276e+01    4.82247e-06

           Step           Time
       21290000    42580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63459e+03    2.55576e+04    1.75806e+04    1.59239e+03   -4.35695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01183e+03    1.50379e+05    7.98883e+05   -4.44036e+04   -5.77706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22004e+04   -4.78198e+06    9.36616e+05   -3.84536e+06   -3.74691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.01390e+02   -2.61342e+01    4.87736e-06

           Step           Time
       21295000    42590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57939e+03    2.64042e+04    1.78194e+04    1.65537e+03   -4.35927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07347e+03    1.50810e+05    7.99800e+05   -4.43856e+04   -5.77274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20174e+04   -4.77533e+06    9.37150e+05   -3.83818e+06   -3.74684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01227e+02    2.08859e+01    4.89765e-06

           Step           Time
       21300000    42600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74841e+03    2.55010e+04    1.78420e+04    1.59709e+03   -4.27129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17742e+03    1.50759e+05    7.90180e+05   -4.44476e+04   -5.75924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19575e+04   -4.77220e+06    9.36089e+05   -3.83611e+06   -3.74683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01789e+02   -5.40574e+01    4.81935e-06

           Step           Time
       21305000    42610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94527e+03    2.61829e+04    1.76412e+04    1.62138e+03   -4.35001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27281e+03    1.50682e+05    7.98599e+05   -4.43564e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25681e+04   -4.77386e+06    9.33791e+05   -3.84006e+06   -3.74684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12034e+02   -2.00962e+02    5.24935e+01    4.78961e-06

           Step           Time
       21310000    42620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60536e+03    2.61140e+04    1.76701e+04    1.55474e+03   -4.40448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04818e+03    1.50609e+05    7.96204e+05   -4.43952e+04   -5.77350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21735e+04   -4.78032e+06    9.36670e+05   -3.84365e+06   -3.74684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.01313e+02   -3.10037e+01    4.75386e-06

           Step           Time
       21315000    42630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22883e+03    2.61263e+04    1.76636e+04    1.54988e+03   -4.38459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24142e+03    1.50686e+05    7.97949e+05   -4.43696e+04   -5.76913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22440e+04   -4.77420e+06    9.37396e+05   -3.83680e+06   -3.74677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01082e+02    4.82194e+01    4.82113e-06

           Step           Time
       21320000    42640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17829e+03    2.60415e+04    1.78230e+04    1.57203e+03   -4.35051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31013e+03    1.51140e+05    7.95620e+05   -4.44298e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21682e+04   -4.77479e+06    9.34992e+05   -3.83980e+06   -3.74675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01627e+02    3.25028e+01    4.84572e-06

Writing checkpoint, step 21321600 at Mon Mar 25 06:36:56 2024


           Step           Time
       21325000    42650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22430e+03    2.60803e+04    1.78744e+04    1.65918e+03   -4.37830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18562e+03    1.51014e+05    7.95710e+05   -4.43630e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23115e+04   -4.77435e+06    9.36903e+05   -3.83745e+06   -3.74673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.01022e+02    1.32552e+01    4.78191e-06

           Step           Time
       21330000    42660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39839e+03    2.57385e+04    1.76939e+04    1.66187e+03   -4.32095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25510e+03    1.50481e+05    7.98260e+05   -4.44347e+04   -5.77559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21923e+04   -4.78067e+06    9.37328e+05   -3.84334e+06   -3.74673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.01671e+02    2.06170e+01    4.80820e-06

           Step           Time
       21335000    42670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38115e+03    2.62040e+04    1.75856e+04    1.63873e+03   -4.45774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10225e+03    1.51272e+05    7.94511e+05   -4.42972e+04   -5.76773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20979e+04   -4.77569e+06    9.36634e+05   -3.83905e+06   -3.74670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.00427e+02   -5.38413e+01    4.74486e-06

           Step           Time
       21340000    42680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33129e+03    2.56124e+04    1.75037e+04    1.66295e+03   -4.34588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24309e+03    1.51125e+05    7.98803e+05   -4.44447e+04   -5.77445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24316e+04   -4.77853e+06    9.35654e+05   -3.84287e+06   -3.74672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01762e+02    4.84438e+01    4.73567e-06

           Step           Time
       21345000    42690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48722e+03    2.58195e+04    1.77710e+04    1.65009e+03   -4.24366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18216e+03    1.50987e+05    7.95568e+05   -4.43728e+04   -5.77347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20677e+04   -4.78056e+06    9.35477e+05   -3.84508e+06   -3.74669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01111e+02   -5.67791e+01    4.74967e-06

           Step           Time
       21350000    42700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84929e+03    2.59501e+04    1.78816e+04    1.62658e+03   -4.27922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14125e+03    1.51270e+05    7.99710e+05   -4.44446e+04   -5.77630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19917e+04   -4.77860e+06    9.36847e+05   -3.84175e+06   -3.74665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.01762e+02    3.77603e+01    4.77310e-06

           Step           Time
       21355000    42710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89111e+03    2.64841e+04    1.76945e+04    1.57983e+03   -4.41128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07510e+03    1.50459e+05    7.99440e+05   -4.44335e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22609e+04   -4.77588e+06    9.36772e+05   -3.83911e+06   -3.74658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01661e+02    1.41299e+01    4.67239e-06

           Step           Time
       21360000    42720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90773e+03    2.60071e+04    1.77010e+04    1.72774e+03   -4.31601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12430e+03    1.50421e+05    7.97162e+05   -4.43920e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21238e+04   -4.77375e+06    9.35067e+05   -3.83868e+06   -3.74660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01285e+02    4.10539e+01    4.78685e-06

           Step           Time
       21365000    42730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38894e+03    2.54765e+04    1.77820e+04    1.59530e+03   -4.32591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20817e+03    1.50907e+05    8.00845e+05   -4.43916e+04   -5.77532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23560e+04   -4.77748e+06    9.37090e+05   -3.84039e+06   -3.74663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.01281e+02    5.48493e+01    4.64691e-06

           Step           Time
       21370000    42740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43503e+03    2.64626e+04    1.77142e+04    1.57203e+03   -4.47535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95875e+03    1.50641e+05    7.97409e+05   -4.44061e+04   -5.77265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21796e+04   -4.77816e+06    9.39222e+05   -3.83894e+06   -3.74654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13849e+02   -2.01413e+02    3.31179e+01    4.66751e-06

           Step           Time
       21375000    42750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62048e+03    2.59280e+04    1.75041e+04    1.55372e+03   -4.22335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06626e+03    1.51009e+05    7.95111e+05   -4.43788e+04   -5.76878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23661e+04   -4.77622e+06    9.34386e+05   -3.84183e+06   -3.74653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.01166e+02   -5.39541e+01    4.73859e-06

           Step           Time
       21380000    42760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56627e+03    2.56118e+04    1.79663e+04    1.59693e+03   -4.36297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07216e+03    1.50877e+05    7.96659e+05   -4.44118e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20898e+04   -4.77668e+06    9.36065e+05   -3.84061e+06   -3.74653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.01464e+02   -7.59439e+00    4.72806e-06

           Step           Time
       21385000    42770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29451e+03    2.57904e+04    1.75208e+04    1.64787e+03   -4.28772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11585e+03    1.50848e+05    7.95919e+05   -4.43998e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22161e+04   -4.77828e+06    9.35363e+05   -3.84291e+06   -3.74656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.01356e+02   -7.28911e+00    4.86840e-06

           Step           Time
       21390000    42780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40219e+03    2.61168e+04    1.78468e+04    1.56194e+03   -4.34805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15741e+03    1.51558e+05    7.96034e+05   -4.44874e+04   -5.77454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22365e+04   -4.78046e+06    9.37789e+05   -3.84267e+06   -3.74650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.02150e+02   -1.98903e+00    4.67690e-06

           Step           Time
       21395000    42790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42207e+03    2.58558e+04    1.76499e+04    1.67091e+03   -4.42871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08329e+03    1.51376e+05    7.94118e+05   -4.44405e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20375e+04   -4.78000e+06    9.34829e+05   -3.84517e+06   -3.74649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.01725e+02   -5.04072e+01    4.68442e-06

           Step           Time
       21400000    42800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60168e+03    2.62940e+04    1.76514e+04    1.67907e+03   -4.36990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09645e+03    1.50699e+05    7.98525e+05   -4.44264e+04   -5.77430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22484e+04   -4.77830e+06    9.36987e+05   -3.84131e+06   -3.74648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.01597e+02    3.17471e+01    4.86824e-06

           Step           Time
       21405000    42810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49887e+03    2.64624e+04    1.76596e+04    1.64610e+03   -4.31604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93426e+03    1.51391e+05    8.00036e+05   -4.43950e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21762e+04   -4.77619e+06    9.39067e+05   -3.83713e+06   -3.74646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.01312e+02    5.20380e+01    4.68954e-06

           Step           Time
       21410000    42820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37705e+03    2.60663e+04    1.74637e+04    1.69962e+03   -4.39001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09320e+03    1.50926e+05    7.96544e+05   -4.44636e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21107e+04   -4.77925e+06    9.36477e+05   -3.84277e+06   -3.74649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01934e+02    1.81238e+01    4.79475e-06

           Step           Time
       21415000    42830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55955e+03    2.61613e+04    1.76613e+04    1.71966e+03   -4.48980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02889e+03    1.51141e+05    7.93988e+05   -4.44306e+04   -5.76432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21435e+04   -4.77284e+06    9.34680e+05   -3.83816e+06   -3.74645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.01634e+02    1.15241e+01    4.83955e-06

           Step           Time
       21420000    42840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54345e+03    2.58648e+04    1.78462e+04    1.63257e+03   -4.52261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15709e+03    1.50838e+05    7.96788e+05   -4.43333e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23997e+04   -4.77710e+06    9.34860e+05   -3.84224e+06   -3.74642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.00754e+02   -2.27338e+01    4.74561e-06

           Step           Time
       21425000    42850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73463e+03    2.64830e+04    1.76802e+04    1.64439e+03   -4.22073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09614e+03    1.50111e+05    7.94556e+05   -4.43995e+04   -5.76648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21991e+04   -4.77460e+06    9.37566e+05   -3.83703e+06   -3.74646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.01353e+02   -3.17625e+01    4.73115e-06

           Step           Time
       21430000    42860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78759e+03    2.59863e+04    1.78247e+04    1.60416e+03   -4.42196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04783e+03    1.50632e+05    7.99356e+05   -4.43771e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21001e+04   -4.77498e+06    9.38607e+05   -3.83638e+06   -3.74640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.01150e+02    2.88314e+01    4.82914e-06

           Step           Time
       21435000    42870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52227e+03    2.63879e+04    1.77152e+04    1.56056e+03   -4.42585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07420e+03    1.50710e+05    7.95461e+05   -4.44548e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20284e+04   -4.77626e+06    9.36416e+05   -3.83984e+06   -3.74636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.01854e+02    5.67282e+00    4.73851e-06

           Step           Time
       21440000    42880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37218e+03    2.55410e+04    1.76507e+04    1.66329e+03   -4.26199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14022e+03    1.51367e+05    7.98520e+05   -4.43604e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22450e+04   -4.77671e+06    9.36434e+05   -3.84028e+06   -3.74640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.00999e+02    2.23077e+01    4.76018e-06

           Step           Time
       21445000    42890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42306e+03    2.58088e+04    1.78290e+04    1.65339e+03   -4.41454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10846e+03    1.51600e+05    7.96689e+05   -4.44456e+04   -5.77617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20396e+04   -4.78188e+06    9.37267e+05   -3.84462e+06   -3.74640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.01771e+02    3.14449e+00    4.94890e-06

           Step           Time
       21450000    42900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47749e+03    2.59775e+04    1.78268e+04    1.76043e+03   -4.27901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07474e+03    1.50736e+05    7.96402e+05   -4.43862e+04   -5.76756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20573e+04   -4.77391e+06    9.37198e+05   -3.83671e+06   -3.74631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01232e+02    1.00557e+01    4.80285e-06

           Step           Time
       21455000    42910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32270e+03    2.61462e+04    1.77782e+04    1.62006e+03   -4.31139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21495e+03    1.51615e+05    7.94520e+05   -4.44109e+04   -5.76936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26140e+04   -4.77625e+06    9.40277e+05   -3.83597e+06   -3.74635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14202e+02   -2.01456e+02   -2.15659e+01    4.78016e-06

           Step           Time
       21460000    42920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54031e+03    2.62853e+04    1.77182e+04    1.51000e+03   -4.29742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05744e+03    1.50816e+05    7.95467e+05   -4.44346e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19994e+04   -4.77460e+06    9.35039e+05   -3.83956e+06   -3.74629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.01670e+02    4.92126e+00    4.72124e-06

           Step           Time
       21465000    42930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54863e+03    2.57118e+04    1.76370e+04    1.55258e+03   -4.26336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12823e+03    1.50914e+05    7.98611e+05   -4.43973e+04   -5.77179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20992e+04   -4.77625e+06    9.33383e+05   -3.84286e+06   -3.74625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11898e+02   -2.01333e+02    2.33418e+01    4.75521e-06

           Step           Time
       21470000    42940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53698e+03    2.60452e+04    1.75468e+04    1.49519e+03   -4.30195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14678e+03    1.50940e+05    7.96982e+05   -4.44298e+04   -5.77171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20404e+04   -4.77770e+06    9.36713e+05   -3.84099e+06   -3.74626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.01627e+02    1.31379e+01    4.86511e-06

           Step           Time
       21475000    42950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36458e+03    2.61011e+04    1.76288e+04    1.70207e+03   -4.44276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15964e+03    1.50659e+05    7.92043e+05   -4.44044e+04   -5.76654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23813e+04   -4.77735e+06    9.37873e+05   -3.83948e+06   -3.74622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.01397e+02   -7.38907e+01    4.69097e-06

           Step           Time
       21480000    42960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52030e+03    2.57117e+04    1.77567e+04    1.68267e+03   -4.33013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17630e+03    1.50702e+05    7.98819e+05   -4.43873e+04   -5.77258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18927e+04   -4.77703e+06    9.36734e+05   -3.84030e+06   -3.74626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.01242e+02    3.03301e+01    4.88083e-06

           Step           Time
       21485000    42970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44607e+03    2.61263e+04    1.77935e+04    1.64093e+03   -4.33091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14615e+03    1.50797e+05    7.93482e+05   -4.43361e+04   -5.76474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24283e+04   -4.77355e+06    9.36838e+05   -3.83672e+06   -3.74619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.00779e+02   -4.88039e+01    4.84273e-06

           Step           Time
       21490000    42980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50321e+03    2.61904e+04    1.76159e+04    1.63692e+03   -4.38524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96999e+03    1.50490e+05    7.96062e+05   -4.43675e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20236e+04   -4.77910e+06    9.35981e+05   -3.84312e+06   -3.74626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.01063e+02   -5.97650e+01    4.83002e-06

           Step           Time
       21495000    42990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36090e+03    2.59546e+04    1.77370e+04    1.60395e+03   -4.33499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02567e+03    1.51344e+05    7.97333e+05   -4.43821e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22663e+04   -4.77887e+06    9.33863e+05   -3.84501e+06   -3.74617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12058e+02   -2.01195e+02   -8.85077e+00    4.79812e-06

           Step           Time
       21500000    43000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37625e+03    2.55918e+04    1.77886e+04    1.64647e+03   -4.50302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12625e+03    1.50807e+05    7.96062e+05   -4.44446e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22825e+04   -4.77738e+06    9.37001e+05   -3.84038e+06   -3.74619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01761e+02    1.19584e+01    4.81251e-06

           Step           Time
       21505000    43010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24905e+03    2.55976e+04    1.78759e+04    1.62100e+03   -4.34179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22637e+03    1.51093e+05    7.94918e+05   -4.44593e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21667e+04   -4.77895e+06    9.37278e+05   -3.84167e+06   -3.74620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.01895e+02    1.13066e+01    4.80894e-06

           Step           Time
       21510000    43020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48893e+03    2.58052e+04    1.78909e+04    1.62319e+03   -4.43774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21608e+03    1.50959e+05    7.95119e+05   -4.44472e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20781e+04   -4.78009e+06    9.35128e+05   -3.84496e+06   -3.74612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.01785e+02   -2.29897e+01    4.85932e-06

           Step           Time
       21515000    43030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52675e+03    2.62070e+04    1.77340e+04    1.51062e+03   -4.32811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19150e+03    1.50306e+05    7.93460e+05   -4.43846e+04   -5.76766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20890e+04   -4.77735e+06    9.37102e+05   -3.84025e+06   -3.74608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.01217e+02   -3.39922e+01    4.80769e-06

           Step           Time
       21520000    43040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25868e+03    2.57510e+04    1.77913e+04    1.60629e+03   -4.52626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07159e+03    1.50411e+05    8.00037e+05   -4.43732e+04   -5.77236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20932e+04   -4.77624e+06    9.34743e+05   -3.84150e+06   -3.74607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.01114e+02    5.20282e+01    4.81780e-06

           Step           Time
       21525000    43050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40268e+03    2.61256e+04    1.77175e+04    1.55632e+03   -4.43355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13726e+03    1.50925e+05    7.98991e+05   -4.44629e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18977e+04   -4.77514e+06    9.37553e+05   -3.83759e+06   -3.74600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.01928e+02    6.53692e+01    4.65464e-06

Writing checkpoint, step 21529800 at Mon Mar 25 06:51:56 2024


           Step           Time
       21530000    43060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74255e+03    2.65966e+04    1.76277e+04    1.61279e+03   -4.46907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03999e+03    1.50475e+05    8.00690e+05   -4.43347e+04   -5.77370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24391e+04   -4.77528e+06    9.39786e+05   -3.83550e+06   -3.74596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14037e+02   -2.00766e+02    2.62951e+01    4.78734e-06

           Step           Time
       21535000    43070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57140e+03    2.65686e+04    1.81647e+04    1.51033e+03   -4.57211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14612e+03    1.50107e+05    7.99096e+05   -4.44580e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21367e+04   -4.77751e+06    9.39383e+05   -3.83812e+06   -3.74598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13903e+02   -2.01883e+02    5.72979e+01    4.89004e-06

           Step           Time
       21540000    43080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59582e+03    2.61158e+04    1.77600e+04    1.60365e+03   -4.40073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09087e+03    1.50209e+05    7.96169e+05   -4.43498e+04   -5.76736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24868e+04   -4.77408e+06    9.32978e+05   -3.84110e+06   -3.74589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11763e+02   -2.00903e+02   -7.77209e+00    4.81615e-06

           Step           Time
       21545000    43090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23682e+03    2.57593e+04    1.77832e+04    1.57993e+03   -4.46888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06663e+03    1.50327e+05    7.96784e+05   -4.43782e+04   -5.76842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20074e+04   -4.77572e+06    9.32684e+05   -3.84303e+06   -3.74586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11664e+02   -2.01160e+02    3.53969e+00    4.79548e-06

           Step           Time
       21550000    43100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38620e+03    2.62048e+04    1.78546e+04    1.66454e+03   -4.43679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18340e+03    1.50640e+05    7.95216e+05   -4.44200e+04   -5.76909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21593e+04   -4.77664e+06    9.38565e+05   -3.83808e+06   -3.74585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13630e+02   -2.01538e+02   -1.65553e+01    4.77194e-06

           Step           Time
       21555000    43110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56913e+03    2.59452e+04    1.75956e+04    1.57450e+03   -4.26160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07596e+03    1.50219e+05    7.98887e+05   -4.44378e+04   -5.77372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22444e+04   -4.77831e+06    9.34726e+05   -3.84358e+06   -3.74582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.01700e+02    8.39178e+00    4.84493e-06

           Step           Time
       21560000    43120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31235e+03    2.60119e+04    1.73964e+04    1.54706e+03   -4.42074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09746e+03    1.50721e+05    7.95600e+05   -4.44121e+04   -5.77170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20827e+04   -4.77977e+06    9.36973e+05   -3.84279e+06   -3.74586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.01467e+02   -1.39747e+01    4.81034e-06

           Step           Time
       21565000    43130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16982e+03    2.59382e+04    1.77211e+04    1.66324e+03   -4.40545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18621e+03    1.50473e+05    7.97535e+05   -4.44458e+04   -5.77369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22346e+04   -4.77962e+06    9.35960e+05   -3.84366e+06   -3.74582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.01772e+02    4.73746e+00    4.68360e-06

           Step           Time
       21570000    43140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34082e+03    2.57178e+04    1.77272e+04    1.61896e+03   -4.38821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13187e+03    1.50884e+05    7.99133e+05   -4.43909e+04   -5.77464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25394e+04   -4.77833e+06    9.36676e+05   -3.84165e+06   -3.74582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.01275e+02    3.60126e+01    4.94643e-06

           Step           Time
       21575000    43150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32529e+03    2.57463e+04    1.76247e+04    1.62672e+03   -4.36360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99715e+03    1.50724e+05    7.97893e+05   -4.43831e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21290e+04   -4.77888e+06    9.35299e+05   -3.84358e+06   -3.74580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.01204e+02   -2.05046e+01    4.85282e-06

           Step           Time
       21580000    43160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25206e+03    2.61766e+04    1.77811e+04    1.64343e+03   -4.41596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30974e+03    1.51404e+05    7.96061e+05   -4.43845e+04   -5.76787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21219e+04   -4.77392e+06    9.40484e+05   -3.83344e+06   -3.74581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14271e+02   -2.01217e+02    2.86442e+01    4.94412e-06

           Step           Time
       21585000    43170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62911e+03    2.60239e+04    1.76848e+04    1.67306e+03   -4.36939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07372e+03    1.50846e+05    7.97217e+05   -4.43812e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21059e+04   -4.77742e+06    9.39788e+05   -3.83764e+06   -3.74578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.01187e+02   -2.30389e+00    4.67157e-06

           Step           Time
       21590000    43180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36089e+03    2.61168e+04    1.77835e+04    1.67755e+03   -4.35898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92341e+03    1.50713e+05    7.98541e+05   -4.44138e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21440e+04   -4.77843e+06    9.34990e+05   -3.84344e+06   -3.74569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01482e+02    1.10365e+01    4.84948e-06

           Step           Time
       21595000    43190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49953e+03    2.61402e+04    1.77702e+04    1.56027e+03   -4.27781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15079e+03    1.51173e+05    8.01198e+05   -4.44537e+04   -5.77631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23530e+04   -4.77720e+06    9.36317e+05   -3.84088e+06   -3.74566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.01844e+02    6.35805e+01    4.80337e-06

           Step           Time
       21600000    43200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43404e+03    2.62641e+04    1.78553e+04    1.74852e+03   -4.39751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17935e+03    1.51131e+05    7.95030e+05   -4.43335e+04   -5.76544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23398e+04   -4.77219e+06    9.38897e+05   -3.83329e+06   -3.74570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.00756e+02   -2.36018e+01    4.72393e-06

           Step           Time
       21605000    43210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28978e+03    2.63376e+04    1.78203e+04    1.63472e+03   -4.41399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09775e+03    1.50192e+05    7.96892e+05   -4.44081e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23007e+04   -4.77800e+06    9.33494e+05   -3.84451e+06   -3.74563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.01431e+02   -6.52084e-01    4.64255e-06

           Step           Time
       21610000    43220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21124e+03    2.63467e+04    1.77099e+04    1.56948e+03   -4.38278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13118e+03    1.50823e+05    7.98022e+05   -4.43606e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23995e+04   -4.77530e+06    9.36830e+05   -3.83847e+06   -3.74562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.01000e+02    3.86080e+01    4.60634e-06

           Step           Time
       21615000    43230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64810e+03    2.60947e+04    1.79156e+04    1.56804e+03   -4.44762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05851e+03    1.51028e+05    7.99500e+05   -4.44206e+04   -5.77867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22422e+04   -4.78149e+06    9.38717e+05   -3.84277e+06   -3.74556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.01544e+02    2.09254e+01    4.75791e-06

           Step           Time
       21620000    43240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83962e+03    2.59649e+04    1.76981e+04    1.52959e+03   -4.27506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02847e+03    1.51321e+05    7.97468e+05   -4.44178e+04   -5.77281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19972e+04   -4.77765e+06    9.36114e+05   -3.84154e+06   -3.74554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.01519e+02   -4.71802e-02    4.70601e-06

           Step           Time
       21625000    43250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35156e+03    2.56680e+04    1.77579e+04    1.56600e+03   -4.51656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10140e+03    1.50859e+05    7.98198e+05   -4.44176e+04   -5.77592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20493e+04   -4.78130e+06    9.35044e+05   -3.84626e+06   -3.74558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.01516e+02    1.61775e+01    4.79705e-06

           Step           Time
       21630000    43260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49218e+03    2.61549e+04    1.79202e+04    1.58304e+03   -4.45167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20017e+03    1.50948e+05    7.95005e+05   -4.44180e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20713e+04   -4.77510e+06    9.36461e+05   -3.83864e+06   -3.74557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.01521e+02    3.97290e+00    4.79671e-06

           Step           Time
       21635000    43270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60847e+03    2.63810e+04    1.78290e+04    1.58985e+03   -4.48839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11641e+03    1.51072e+05    8.00491e+05   -4.44079e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21334e+04   -4.77257e+06    9.37416e+05   -3.83515e+06   -3.74544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.01429e+02    5.28994e+01    4.80788e-06

           Step           Time
       21640000    43280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21738e+03    2.57701e+04    1.76977e+04    1.61144e+03   -4.33580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05662e+03    1.51432e+05    8.00880e+05   -4.44445e+04   -5.77836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23250e+04   -4.78015e+06    9.34728e+05   -3.84542e+06   -3.74548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.01761e+02    3.78205e+01    4.76242e-06

           Step           Time
       21645000    43290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71358e+03    2.66460e+04    1.76839e+04    1.50768e+03   -4.31444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97389e+03    1.51083e+05    7.96701e+05   -4.44049e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21368e+04   -4.76947e+06    9.35644e+05   -3.83383e+06   -3.74540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.01402e+02    3.14906e+01    4.73625e-06

           Step           Time
       21650000    43300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60867e+03    2.62708e+04    1.76895e+04    1.63260e+03   -4.29087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01417e+03    1.51058e+05    7.95796e+05   -4.44006e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23274e+04   -4.77296e+06    9.38832e+05   -3.83413e+06   -3.74551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.01363e+02   -6.43259e+00    4.76807e-06

           Step           Time
       21655000    43310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19246e+03    2.59026e+04    1.77154e+04    1.59805e+03   -4.18926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02398e+03    1.50931e+05    7.99393e+05   -4.43955e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23874e+04   -4.77367e+06    9.33640e+05   -3.84003e+06   -3.74547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.01317e+02    6.59501e+01    4.86470e-06

           Step           Time
       21660000    43320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73542e+03    2.52866e+04    1.77892e+04    1.58925e+03   -4.34576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12803e+03    1.51462e+05    7.94216e+05   -4.44123e+04   -5.76446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24609e+04   -4.77255e+06    9.34185e+05   -3.83837e+06   -3.74540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.01469e+02    7.51233e+00    4.66526e-06

           Step           Time
       21665000    43330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49505e+03    2.59331e+04    1.78651e+04    1.68553e+03   -4.38822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06625e+03    1.50481e+05    7.96972e+05   -4.44218e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21153e+04   -4.77290e+06    9.36850e+05   -3.83605e+06   -3.74542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.01555e+02    4.59300e+01    4.66588e-06

           Step           Time
       21670000    43340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70828e+03    2.58497e+04    1.79189e+04    1.54299e+03   -4.31304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20720e+03    1.50830e+05    7.93662e+05   -4.43588e+04   -5.76495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21737e+04   -4.77373e+06    9.38747e+05   -3.83498e+06   -3.74534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.00984e+02   -4.17514e+01    4.69618e-06

           Step           Time
       21675000    43350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36388e+03    2.62506e+04    1.80670e+04    1.47720e+03   -4.28076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06434e+03    1.50025e+05    7.93979e+05   -4.44189e+04   -5.76639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20637e+04   -4.77580e+06    9.35458e+05   -3.84034e+06   -3.74536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.01529e+02   -4.20499e+01    4.64854e-06

           Step           Time
       21680000    43360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96979e+03    2.57743e+04    1.78015e+04    1.57754e+03   -4.46754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15821e+03    1.51193e+05    7.99971e+05   -4.44095e+04   -5.77121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22834e+04   -4.77335e+06    9.37663e+05   -3.83569e+06   -3.74533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.01444e+02    4.93892e+01    4.70006e-06

           Step           Time
       21685000    43370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21793e+03    2.57701e+04    1.76212e+04    1.56693e+03   -4.39256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23968e+03    1.50829e+05    7.98076e+05   -4.44871e+04   -5.77490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20240e+04   -4.78044e+06    9.37388e+05   -3.84305e+06   -3.74533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.02147e+02    4.50346e+01    4.68569e-06

           Step           Time
       21690000    43380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54658e+03    2.57118e+04    1.76733e+04    1.51901e+03   -4.29367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24448e+03    1.50503e+05    8.02817e+05   -4.44525e+04   -5.78001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21626e+04   -4.78058e+06    9.38894e+05   -3.84169e+06   -3.74528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.01833e+02    8.62554e+01    4.69670e-06

           Step           Time
       21695000    43390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49330e+03    2.65776e+04    1.76265e+04    1.60363e+03   -4.33655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99183e+03    1.50935e+05    7.97350e+05   -4.43829e+04   -5.77076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22363e+04   -4.77566e+06    9.38487e+05   -3.83717e+06   -3.74528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.01203e+02    1.80094e+01    4.71471e-06

           Step           Time
       21700000    43400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26573e+03    2.59145e+04    1.76278e+04    1.74036e+03   -4.41433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11628e+03    1.50862e+05    7.95695e+05   -4.43610e+04   -5.76481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21560e+04   -4.77221e+06    9.35754e+05   -3.83645e+06   -3.74523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.01004e+02    1.44608e+00    4.70146e-06

           Step           Time
       21705000    43410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74691e+03    2.58870e+04    1.77970e+04    1.66625e+03   -4.42378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14836e+03    1.50875e+05    7.97664e+05   -4.44562e+04   -5.77133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20750e+04   -4.77635e+06    9.38605e+05   -3.83775e+06   -3.74517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.01867e+02    3.82705e+01    4.73711e-06

           Step           Time
       21710000    43420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47668e+03    2.60410e+04    1.75930e+04    1.50228e+03   -4.35290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27343e+03    1.50786e+05    7.95972e+05   -4.43232e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23544e+04   -4.77429e+06    9.37372e+05   -3.83692e+06   -3.74519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.00662e+02   -8.85774e+00    4.56659e-06

           Step           Time
       21715000    43430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38673e+03    2.56716e+04    1.76988e+04    1.61113e+03   -4.25693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04404e+03    1.51276e+05    7.97036e+05   -4.44556e+04   -5.77124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22114e+04   -4.77701e+06    9.36437e+05   -3.84058e+06   -3.74522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.01861e+02    2.93563e+01    4.72600e-06

           Step           Time
       21720000    43440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37857e+03    2.58605e+04    1.75947e+04    1.63075e+03   -4.31962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02509e+03    1.50521e+05    7.94069e+05   -4.44233e+04   -5.76733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23103e+04   -4.77668e+06    9.35880e+05   -3.84080e+06   -3.74519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.01569e+02   -3.16233e+01    4.58055e-06

           Step           Time
       21725000    43450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34384e+03    2.61004e+04    1.77135e+04    1.52781e+03   -4.29121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15956e+03    1.51185e+05    7.94278e+05   -4.43159e+04   -5.76596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23970e+04   -4.77386e+06    9.34867e+05   -3.83899e+06   -3.74508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.00596e+02   -6.32327e+01    4.74115e-06

           Step           Time
       21730000    43460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53408e+03    2.60563e+04    1.78009e+04    1.63380e+03   -4.40888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17400e+03    1.50882e+05    7.93668e+05   -4.42900e+04   -5.76409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22047e+04   -4.77283e+06    9.38041e+05   -3.83479e+06   -3.74517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.00362e+02   -4.18076e+01    4.72959e-06

Writing checkpoint, step 21731000 at Mon Mar 25 07:06:56 2024


           Step           Time
       21735000    43470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45787e+03    2.63466e+04    1.75941e+04    1.52249e+03   -4.37650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07311e+03    1.50655e+05    7.96020e+05   -4.44242e+04   -5.77163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23314e+04   -4.77843e+06    9.34104e+05   -3.84433e+06   -3.74508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.01576e+02    1.82419e+00    4.69994e-06

           Step           Time
       21740000    43480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33570e+03    2.57968e+04    1.76796e+04    1.52039e+03   -4.35174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97298e+03    1.51033e+05    7.99284e+05   -4.44409e+04   -5.77837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20524e+04   -4.78249e+06    9.32782e+05   -3.84971e+06   -3.74507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11697e+02   -2.01728e+02    1.16392e+01    4.63328e-06

           Step           Time
       21745000    43490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40972e+03    2.56411e+04    1.77765e+04    1.75832e+03   -4.41011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11773e+03    1.50988e+05    7.94620e+05   -4.43780e+04   -5.76772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24562e+04   -4.77574e+06    9.33397e+05   -3.84234e+06   -3.74502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11903e+02   -2.01158e+02   -7.41148e+01    4.60661e-06

           Step           Time
       21750000    43500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49722e+03    2.55688e+04    1.77430e+04    1.60230e+03   -4.28149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99008e+03    1.50983e+05    7.94140e+05   -4.43745e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21305e+04   -4.78029e+06    9.34185e+05   -3.84611e+06   -3.74502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.01126e+02   -8.81699e+01    4.70361e-06

           Step           Time
       21755000    43510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38678e+03    2.56607e+04    1.78251e+04    1.63444e+03   -4.32759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11644e+03    1.51529e+05    7.96433e+05   -4.44571e+04   -5.77528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19283e+04   -4.78155e+06    9.38723e+05   -3.84283e+06   -3.74503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.01875e+02    8.17319e+00    4.64906e-06

           Step           Time
       21760000    43520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26481e+03    2.62880e+04    1.78157e+04    1.56073e+03   -4.23357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06671e+03    1.51036e+05    8.01196e+05   -4.44760e+04   -5.77718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17144e+04   -4.77895e+06    9.37336e+05   -3.84161e+06   -3.74500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.02046e+02    8.11974e+01    4.72854e-06

           Step           Time
       21765000    43530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87611e+03    2.57677e+04    1.78551e+04    1.61811e+03   -4.27422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05906e+03    1.51021e+05    7.95104e+05   -4.43940e+04   -5.76959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18612e+04   -4.77710e+06    9.35563e+05   -3.84154e+06   -3.74496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.01303e+02   -9.01199e+01    4.64953e-06

           Step           Time
       21770000    43540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67159e+03    2.61361e+04    1.79384e+04    1.57405e+03   -4.31645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08198e+03    1.50859e+05    7.92659e+05   -4.43466e+04   -5.76424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23052e+04   -4.77368e+06    9.34271e+05   -3.83941e+06   -3.74486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.00874e+02   -7.69243e+01    4.70471e-06

           Step           Time
       21775000    43550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48273e+03    2.60242e+04    1.78456e+04    1.63909e+03   -4.38554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14166e+03    1.50950e+05    7.97076e+05   -4.44260e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22849e+04   -4.77497e+06    9.34472e+05   -3.84050e+06   -3.74494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.01593e+02    9.97545e+00    4.58623e-06

           Step           Time
       21780000    43560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34883e+03    2.62248e+04    1.77069e+04    1.69695e+03   -4.53260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18379e+03    1.51552e+05    7.96043e+05   -4.43835e+04   -5.76980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22046e+04   -4.77576e+06    9.37383e+05   -3.83837e+06   -3.74494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.01208e+02   -5.05551e+00    4.62089e-06

           Step           Time
       21785000    43570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29377e+03    2.58360e+04    1.77558e+04    1.56820e+03   -4.25741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18858e+03    1.51503e+05    7.98517e+05   -4.43977e+04   -5.77318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21259e+04   -4.77704e+06    9.34958e+05   -3.84208e+06   -3.74490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.01337e+02    5.02866e+01    4.69535e-06

           Step           Time
       21790000    43580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34919e+03    2.60563e+04    1.78804e+04    1.65120e+03   -4.32866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24102e+03    1.51544e+05    7.94952e+05   -4.44239e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21337e+04   -4.77456e+06    9.35690e+05   -3.83887e+06   -3.74491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.01574e+02    3.42717e+01    4.68412e-06

           Step           Time
       21795000    43590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16980e+03    2.57158e+04    1.75672e+04    1.60557e+03   -4.43626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97600e+03    1.51649e+05    7.96954e+05   -4.43630e+04   -5.77067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23118e+04   -4.77652e+06    9.34674e+05   -3.84185e+06   -3.74483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12329e+02   -2.01023e+02   -2.82847e+01    4.61751e-06

           Step           Time
       21800000    43600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42888e+03    2.57799e+04    1.76044e+04    1.53450e+03   -4.28725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19340e+03    1.51347e+05    7.97810e+05   -4.43710e+04   -5.77262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22982e+04   -4.77728e+06    9.34991e+05   -3.84229e+06   -3.74489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.01095e+02    7.90366e+00    4.69953e-06

           Step           Time
       21805000    43610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43861e+03    2.56679e+04    1.76671e+04    1.57786e+03   -4.30659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06355e+03    1.51188e+05    7.97917e+05   -4.44137e+04   -5.77721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18957e+04   -4.78251e+06    9.34066e+05   -3.84845e+06   -3.74480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.01481e+02   -2.65596e+01    4.69806e-06

           Step           Time
       21810000    43620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42719e+03    2.56058e+04    1.79663e+04    1.57561e+03   -4.27073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22381e+03    1.51157e+05    7.98204e+05   -4.44335e+04   -5.77425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22812e+04   -4.77852e+06    9.36661e+05   -3.84186e+06   -3.74478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.01660e+02    3.45039e+01    4.60198e-06

           Step           Time
       21815000    43630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78541e+03    2.58645e+04    1.76070e+04    1.54101e+03   -4.43169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08290e+03    1.51573e+05    7.92734e+05   -4.42872e+04   -5.76641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19010e+04   -4.77604e+06    9.36498e+05   -3.83954e+06   -3.74479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.00336e+02   -8.97501e+01    4.68679e-06

           Step           Time
       21820000    43640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59076e+03    2.57314e+04    1.77759e+04    1.56875e+03   -4.42088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22938e+03    1.51428e+05    7.93582e+05   -4.43681e+04   -5.76227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23744e+04   -4.77078e+06    9.37898e+05   -3.83288e+06   -3.74477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.01069e+02   -1.29536e+01    4.72115e-06

           Step           Time
       21825000    43650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63883e+03    2.59239e+04    1.78295e+04    1.69098e+03   -4.49538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13247e+03    1.51877e+05    7.95583e+05   -4.43218e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22479e+04   -4.77235e+06    9.37925e+05   -3.83443e+06   -3.74474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.00650e+02   -3.32758e+00    4.75177e-06

           Step           Time
       21830000    43660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41609e+03    2.58718e+04    1.77838e+04    1.61447e+03   -4.48367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05726e+03    1.51421e+05    7.95324e+05   -4.44073e+04   -5.77224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20878e+04   -4.77956e+06    9.36105e+05   -3.84345e+06   -3.74463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.01423e+02   -3.71506e+01    4.65101e-06

           Step           Time
       21835000    43670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47080e+03    2.59908e+04    1.79226e+04    1.52879e+03   -4.49140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16134e+03    1.51361e+05    7.95801e+05   -4.43936e+04   -5.76924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22264e+04   -4.77566e+06    9.37178e+05   -3.83848e+06   -3.74463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.01299e+02   -1.35594e+01    4.67881e-06

           Step           Time
       21840000    43680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54132e+03    2.58990e+04    1.75596e+04    1.56513e+03   -4.34138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99685e+03    1.51293e+05    7.95015e+05   -4.43696e+04   -5.76703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22289e+04   -4.77464e+06    9.34699e+05   -3.83994e+06   -3.74463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.01082e+02   -1.59703e+01    4.62068e-06

           Step           Time
       21845000    43690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43763e+03    2.62163e+04    1.78114e+04    1.69818e+03   -4.39010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13607e+03    1.50570e+05    7.94410e+05   -4.44092e+04   -5.76306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23400e+04   -4.77124e+06    9.37148e+05   -3.83409e+06   -3.74461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.01440e+02   -1.26886e+01    4.78618e-06

           Step           Time
       21850000    43700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27747e+03    2.65355e+04    1.77456e+04    1.75215e+03   -4.43443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08559e+03    1.51023e+05    7.94642e+05   -4.43737e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20229e+04   -4.77485e+06    9.38500e+05   -3.83635e+06   -3.74464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.01119e+02   -1.82880e+01    4.66601e-06

           Step           Time
       21855000    43710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25977e+03    2.57376e+04    1.76071e+04    1.54022e+03   -4.33759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19713e+03    1.51647e+05    7.98578e+05   -4.44097e+04   -5.77538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21292e+04   -4.77943e+06    9.34312e+05   -3.84512e+06   -3.74453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.01445e+02    3.59623e+01    4.71688e-06

           Step           Time
       21860000    43720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49580e+03    2.62714e+04    1.77525e+04    1.56852e+03   -4.38384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01828e+03    1.51098e+05    7.96931e+05   -4.44356e+04   -5.77170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21355e+04   -4.77725e+06    9.36831e+05   -3.84042e+06   -3.74452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.01680e+02    2.21027e+00    4.78413e-06

           Step           Time
       21865000    43730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42177e+03    2.61481e+04    1.74074e+04    1.55348e+03   -4.27831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08145e+03    1.51123e+05    7.95943e+05   -4.43954e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20708e+04   -4.77745e+06    9.33108e+05   -3.84434e+06   -3.74445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.01316e+02   -3.02392e+01    4.58253e-06

           Step           Time
       21870000    43740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54666e+03    2.64238e+04    1.76245e+04    1.58765e+03   -4.43425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07297e+03    1.51223e+05    7.92926e+05   -4.44073e+04   -5.76414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22569e+04   -4.77332e+06    9.38500e+05   -3.83482e+06   -3.74448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.01424e+02   -1.38856e+01    4.64592e-06

           Step           Time
       21875000    43750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77409e+03    2.59593e+04    1.76472e+04    1.54892e+03   -4.26282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04079e+03    1.51677e+05    7.96306e+05   -4.44004e+04   -5.76983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21697e+04   -4.77537e+06    9.38917e+05   -3.83646e+06   -3.74441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13747e+02   -2.01361e+02    1.14908e+01    4.73334e-06

           Step           Time
       21880000    43760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42114e+03    2.61360e+04    1.77809e+04    1.58779e+03   -4.36057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20122e+03    1.51133e+05    7.99043e+05   -4.44176e+04   -5.77547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22590e+04   -4.77869e+06    9.39286e+05   -3.83940e+06   -3.74448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.01516e+02    3.42328e+01    4.74072e-06

           Step           Time
       21885000    43770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37873e+03    2.56335e+04    1.75287e+04    1.65049e+03   -4.39200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18930e+03    1.51695e+05    7.96333e+05   -4.44341e+04   -5.77012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20022e+04   -4.77654e+06    9.34868e+05   -3.84167e+06   -3.74447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.01666e+02    1.10460e+00    4.68149e-06

           Step           Time
       21890000    43780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83642e+03    2.58846e+04    1.75918e+04    1.65568e+03   -4.30596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99313e+03    1.51323e+05    7.97830e+05   -4.44545e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20488e+04   -4.77607e+06    9.37677e+05   -3.83839e+06   -3.74440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.01852e+02   -1.12582e+01    4.71097e-06

           Step           Time
       21895000    43790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40853e+03    2.59939e+04    1.76079e+04    1.67396e+03   -4.38950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08898e+03    1.51692e+05    8.00140e+05   -4.44561e+04   -5.77446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22522e+04   -4.77644e+06    9.38938e+05   -3.83751e+06   -3.74440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.01866e+02    8.87532e+01    4.65197e-06

           Step           Time
       21900000    43800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34854e+03    2.61291e+04    1.76075e+04    1.62863e+03   -4.35469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05201e+03    1.51719e+05    7.93149e+05   -4.43676e+04   -5.76276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25730e+04   -4.77128e+06    9.36188e+05   -3.83509e+06   -3.74433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.01064e+02   -6.36737e+01    4.73194e-06

           Step           Time
       21905000    43810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53877e+03    2.59172e+04    1.78396e+04    1.66831e+03   -4.46639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16136e+03    1.51679e+05    8.00025e+05   -4.43489e+04   -5.77366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24816e+04   -4.77517e+06    9.36601e+05   -3.83857e+06   -3.74429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.00895e+02    1.05521e+01    4.67925e-06

           Step           Time
       21910000    43820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55388e+03    2.62323e+04    1.75803e+04    1.65114e+03   -4.36292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07621e+03    1.51104e+05    7.97923e+05   -4.44374e+04   -5.77525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20462e+04   -4.77988e+06    9.34855e+05   -3.84502e+06   -3.74423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12390e+02   -2.01696e+02    2.01304e+01    4.65158e-06

           Step           Time
       21915000    43830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33701e+03    2.55641e+04    1.76094e+04    1.62115e+03   -4.23722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10776e+03    1.51503e+05    7.98058e+05   -4.44211e+04   -5.77404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22186e+04   -4.77868e+06    9.35657e+05   -3.84302e+06   -3.74427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.01549e+02    7.57462e-01    4.71221e-06

           Step           Time
       21920000    43840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35448e+03    2.58134e+04    1.78218e+04    1.62907e+03   -4.37210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18929e+03    1.51737e+05    7.96088e+05   -4.43932e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19837e+04   -4.77513e+06    9.37373e+05   -3.83775e+06   -3.74429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.01295e+02    1.86189e+01    4.62239e-06

           Step           Time
       21925000    43850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63932e+03    2.59111e+04    1.79697e+04    1.59435e+03   -4.38861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07478e+03    1.51151e+05    7.96064e+05   -4.44690e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21244e+04   -4.77752e+06    9.35542e+05   -3.84198e+06   -3.74420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.01983e+02   -2.55188e+01    4.59529e-06

           Step           Time
       21930000    43860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13367e+03    2.59952e+04    1.77469e+04    1.53923e+03   -4.34460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18018e+03    1.51306e+05    7.95020e+05   -4.43741e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23444e+04   -4.77291e+06    9.38614e+05   -3.83430e+06   -3.74421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.01123e+02    1.77848e+01    4.64217e-06

           Step           Time
       21935000    43870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69392e+03    2.58371e+04    1.76440e+04    1.67923e+03   -4.33307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91221e+03    1.51818e+05    8.00449e+05   -4.44155e+04   -5.77903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21395e+04   -4.78060e+06    9.38734e+05   -3.84187e+06   -3.74416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.01497e+02    2.37417e+01    4.65409e-06

Writing checkpoint, step 21935400 at Mon Mar 25 07:21:57 2024


           Step           Time
       21940000    43880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33418e+03    2.56701e+04    1.77743e+04    1.75309e+03   -4.16201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09893e+03    1.51826e+05    7.95305e+05   -4.44488e+04   -5.77137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20719e+04   -4.77815e+06    9.35764e+05   -3.84239e+06   -3.74418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.01800e+02   -5.22757e+00    4.67343e-06

           Step           Time
       21945000    43890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56664e+03    2.57581e+04    1.75446e+04    1.61653e+03   -4.25277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16681e+03    1.51675e+05    8.00063e+05   -4.44517e+04   -5.77830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17761e+04   -4.78084e+06    9.36216e+05   -3.84463e+06   -3.74414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.01826e+02    3.91340e+01    4.76814e-06

           Step           Time
       21950000    43900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56516e+03    2.53876e+04    1.75741e+04    1.61432e+03   -4.23575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06340e+03    1.51690e+05    7.96418e+05   -4.43422e+04   -5.77273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23018e+04   -4.77869e+06    9.36374e+05   -3.84232e+06   -3.74416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.00834e+02   -4.17309e+01    4.75208e-06

           Step           Time
       21955000    43910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48699e+03    2.61297e+04    1.76589e+04    1.55438e+03   -4.29765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99759e+03    1.51666e+05    7.94588e+05   -4.44322e+04   -5.76531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21704e+04   -4.77279e+06    9.36721e+05   -3.83607e+06   -3.74409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.01649e+02   -3.06864e+01    4.69006e-06

           Step           Time
       21960000    43920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65936e+03    2.59742e+04    1.74788e+04    1.59387e+03   -4.27729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12718e+03    1.51480e+05    7.98152e+05   -4.44148e+04   -5.77300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21535e+04   -4.77707e+06    9.36804e+05   -3.84027e+06   -3.74407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01492e+02    3.70107e+00    4.67916e-06

           Step           Time
       21965000    43930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25999e+03    2.59311e+04    1.77087e+04    1.72759e+03   -4.24325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24230e+03    1.51467e+05    7.93123e+05   -4.43186e+04   -5.76308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20871e+04   -4.77210e+06    9.38676e+05   -3.83342e+06   -3.74412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.00621e+02   -4.37568e+01    4.65857e-06

           Step           Time
       21970000    43940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49442e+03    2.60784e+04    1.75939e+04    1.60723e+03   -4.26481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98023e+03    1.51791e+05    7.94581e+05   -4.43479e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22468e+04   -4.77616e+06    9.39264e+05   -3.83690e+06   -3.74403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13863e+02   -2.00886e+02   -4.90601e+01    4.72512e-06

           Step           Time
       21975000    43950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55045e+03    2.56998e+04    1.76342e+04    1.62656e+03   -4.21807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16537e+03    1.52189e+05    7.93395e+05   -4.43477e+04   -5.76725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21424e+04   -4.77541e+06    9.37414e+05   -3.83799e+06   -3.74402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.00883e+02   -6.21424e+01    4.76540e-06

           Step           Time
       21980000    43960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36173e+03    2.56777e+04    1.75378e+04    1.52207e+03   -4.19131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15841e+03    1.51266e+05    8.00091e+05   -4.44589e+04   -5.77680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22695e+04   -4.77957e+06    9.34360e+05   -3.84521e+06   -3.74397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.01891e+02    5.06970e+01    4.70088e-06

           Step           Time
       21985000    43970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27198e+03    2.58620e+04    1.77908e+04    1.64569e+03   -4.36301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01665e+03    1.51871e+05    7.95882e+05   -4.44333e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22600e+04   -4.77654e+06    9.38870e+05   -3.83767e+06   -3.74408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.01659e+02    2.15247e+01    4.67787e-06

           Step           Time
       21990000    43980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24702e+03    2.62949e+04    1.75977e+04    1.61804e+03   -4.38754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28785e+03    1.51646e+05    7.98929e+05   -4.44313e+04   -5.77150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20833e+04   -4.77462e+06    9.38949e+05   -3.83567e+06   -3.74394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.01641e+02    7.92704e+01    4.58008e-06

           Step           Time
       21995000    43990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56539e+03    2.64724e+04    1.75215e+04    1.62369e+03   -4.30256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11126e+03    1.51142e+05    8.02823e+05   -4.44323e+04   -5.77764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19891e+04   -4.77713e+06    9.41482e+05   -3.83565e+06   -3.74398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.01650e+02    9.62597e+01    4.83068e-06

           Step           Time
       22000000    44000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67278e+03    2.62797e+04    1.77702e+04    1.56304e+03   -4.30167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07360e+03    1.51196e+05    7.97517e+05   -4.43635e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21271e+04   -4.77375e+06    9.37230e+05   -3.83652e+06   -3.74398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.01027e+02   -7.57828e+00    4.81408e-06

           Step           Time
       22005000    44010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62696e+03    2.53564e+04    1.75922e+04    1.64012e+03   -4.24721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24058e+03    1.51783e+05    7.96392e+05   -4.43508e+04   -5.76827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21132e+04   -4.77412e+06    9.34617e+05   -3.83951e+06   -3.74395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.00912e+02   -1.26632e+01    4.68703e-06

           Step           Time
       22010000    44020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26676e+03    2.60053e+04    1.76884e+04    1.58819e+03   -4.32397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04543e+03    1.51518e+05    7.98566e+05   -4.43844e+04   -5.77543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21547e+04   -4.77930e+06    9.36297e+05   -3.84301e+06   -3.74394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.01216e+02   -1.09469e+01    4.61970e-06

           Step           Time
       22015000    44030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60274e+03    2.60022e+04    1.76750e+04    1.58628e+03   -4.21774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15521e+03    1.50916e+05    7.96248e+05   -4.44351e+04   -5.76842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22935e+04   -4.77460e+06    9.36752e+05   -3.83784e+06   -3.74384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.01675e+02    1.99794e+00    4.57464e-06

           Step           Time
       22020000    44040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63307e+03    2.58143e+04    1.77961e+04    1.60422e+03   -4.29006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12486e+03    1.51187e+05    7.96233e+05   -4.44585e+04   -5.76912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23353e+04   -4.77514e+06    9.36299e+05   -3.83884e+06   -3.74385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.01887e+02    2.44333e+00    4.57990e-06

           Step           Time
       22025000    44050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35924e+03    2.64183e+04    1.75089e+04    1.54284e+03   -4.30040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00509e+03    1.51380e+05    7.95972e+05   -4.44496e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18515e+04   -4.77724e+06    9.34871e+05   -3.84236e+06   -3.74383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.01807e+02   -7.19623e+00    4.56814e-06

           Step           Time
       22030000    44060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36029e+03    2.60237e+04    1.77268e+04    1.68104e+03   -4.14935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13291e+03    1.51323e+05    7.96359e+05   -4.43595e+04   -5.77029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20334e+04   -4.77616e+06    9.36848e+05   -3.83931e+06   -3.74384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.00991e+02    4.65117e+00    4.58660e-06

           Step           Time
       22035000    44070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56087e+03    2.60098e+04    1.76282e+04    1.65535e+03   -4.36572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14146e+03    1.51335e+05    7.99884e+05   -4.44636e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21852e+04   -4.77629e+06    9.38883e+05   -3.83740e+06   -3.74378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.01934e+02    6.58183e+01    4.62766e-06

           Step           Time
       22040000    44080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41985e+03    2.60689e+04    1.77829e+04    1.63002e+03   -4.37556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11962e+03    1.51908e+05    7.93544e+05   -4.43608e+04   -5.76638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24014e+04   -4.77424e+06    9.37723e+05   -3.83652e+06   -3.74376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.01002e+02   -5.50531e+01    4.62236e-06

           Step           Time
       22045000    44090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49462e+03    2.53737e+04    1.78884e+04    1.59842e+03   -4.31785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12906e+03    1.51461e+05    7.96162e+05   -4.43682e+04   -5.77341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21536e+04   -4.77984e+06    9.35790e+05   -3.84405e+06   -3.74374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.01070e+02   -6.62353e+01    4.61763e-06

           Step           Time
       22050000    44100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39197e+03    2.62191e+04    1.75827e+04    1.65378e+03   -4.40368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21572e+03    1.50975e+05    7.97630e+05   -4.43622e+04   -5.76951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26260e+04   -4.77398e+06    9.35277e+05   -3.83871e+06   -3.74372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.01015e+02    6.73541e+01    4.63660e-06

           Step           Time
       22055000    44110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58939e+03    2.64594e+04    1.78362e+04    1.70710e+03   -4.16959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07506e+03    1.50832e+05    7.95677e+05   -4.43706e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24337e+04   -4.77180e+06    9.38685e+05   -3.83311e+06   -3.74365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13670e+02   -2.01091e+02    5.26500e+00    4.71862e-06

           Step           Time
       22060000    44120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25538e+03    2.53392e+04    1.76597e+04    1.54868e+03   -4.28685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06211e+03    1.51672e+05    8.00196e+05   -4.44290e+04   -5.77797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20912e+04   -4.78086e+06    9.34885e+05   -3.84597e+06   -3.74369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.01620e+02    2.03969e+01    4.73962e-06

           Step           Time
       22065000    44130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43674e+03    2.61396e+04    1.76481e+04    1.59919e+03   -4.35930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23215e+03    1.51488e+05    7.98261e+05   -4.43656e+04   -5.77304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22103e+04   -4.77674e+06    9.37584e+05   -3.83916e+06   -3.74361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.01045e+02    2.11827e+01    4.44458e-06

           Step           Time
       22070000    44140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46074e+03    2.59569e+04    1.74600e+04    1.56859e+03   -4.32675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16885e+03    1.50998e+05    7.93858e+05   -4.44254e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21603e+04   -4.77919e+06    9.38797e+05   -3.84039e+06   -3.74362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.01587e+02   -5.10754e+01    4.75185e-06

           Step           Time
       22075000    44150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38599e+03    2.59290e+04    1.76380e+04    1.57626e+03   -4.28557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20733e+03    1.51732e+05    7.97198e+05   -4.44490e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24059e+04   -4.77636e+06    9.37083e+05   -3.83927e+06   -3.74356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01802e+02    4.13020e+01    4.73613e-06

           Step           Time
       22080000    44160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86225e+03    2.61514e+04    1.76263e+04    1.62104e+03   -4.22954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20554e+03    1.51244e+05    7.94040e+05   -4.43456e+04   -5.76346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22550e+04   -4.77103e+06    9.37880e+05   -3.83315e+06   -3.74355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.00865e+02   -9.38461e-01    4.68743e-06

           Step           Time
       22085000    44170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48904e+03    2.60735e+04    1.76598e+04    1.71850e+03   -4.37482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25225e+03    1.51088e+05    7.93390e+05   -4.44145e+04   -5.76592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21265e+04   -4.77491e+06    9.37319e+05   -3.83759e+06   -3.74355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.01489e+02   -2.52102e+01    4.70744e-06

           Step           Time
       22090000    44180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67879e+03    2.61384e+04    1.78979e+04    1.53713e+03   -4.36058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06800e+03    1.50434e+05    8.01438e+05   -4.44318e+04   -5.77729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20637e+04   -4.77883e+06    9.35030e+05   -3.84380e+06   -3.74344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.01645e+02    7.75532e+01    4.63130e-06

           Step           Time
       22095000    44190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57790e+03    2.54460e+04    1.77815e+04    1.59689e+03   -4.36891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13050e+03    1.50695e+05    7.96321e+05   -4.44043e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19456e+04   -4.77789e+06    9.35759e+05   -3.84213e+06   -3.74353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.01397e+02   -4.07028e+01    4.69747e-06

           Step           Time
       22100000    44200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44183e+03    2.64771e+04    1.77329e+04    1.59387e+03   -4.36976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05421e+03    1.51137e+05    7.94881e+05   -4.43380e+04   -5.76341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20052e+04   -4.77080e+06    9.37011e+05   -3.83379e+06   -3.74348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.00796e+02   -4.75556e+01    4.73458e-06

           Step           Time
       22105000    44210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38421e+03    2.59323e+04    1.74933e+04    1.58189e+03   -4.28421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16935e+03    1.50518e+05    7.93027e+05   -4.42800e+04   -5.76435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23901e+04   -4.77442e+06    9.36587e+05   -3.83783e+06   -3.74347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.00272e+02   -5.97762e+01    4.82346e-06

           Step           Time
       22110000    44220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24127e+03    2.57588e+04    1.76414e+04    1.56306e+03   -4.32638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03269e+03    1.50668e+05    8.00042e+05   -4.44335e+04   -5.77993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20156e+04   -4.78373e+06    9.31578e+05   -3.85215e+06   -3.74338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.01661e+02    2.27610e+01    4.61313e-06

           Step           Time
       22115000    44230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51018e+03    2.54221e+04    1.77557e+04    1.67707e+03   -4.36286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06610e+03    1.51321e+05    7.94249e+05   -4.44514e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20988e+04   -4.77776e+06    9.34697e+05   -3.84306e+06   -3.74341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.01823e+02   -2.60391e+01    4.69707e-06

           Step           Time
       22120000    44240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63368e+03    2.60363e+04    1.77657e+04    1.69126e+03   -4.27062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02763e+03    1.50723e+05    7.96874e+05   -4.44343e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20620e+04   -4.77590e+06    9.38400e+05   -3.83750e+06   -3.74337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01668e+02    2.21515e+00    4.67049e-06

           Step           Time
       22125000    44250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61852e+03    2.58379e+04    1.75771e+04    1.58174e+03   -4.37317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14537e+03    1.50836e+05    7.96017e+05   -4.43392e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20464e+04   -4.77549e+06    9.37594e+05   -3.83790e+06   -3.74335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.00807e+02   -2.27080e+01    4.69062e-06

           Step           Time
       22130000    44260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53693e+03    2.58037e+04    1.76024e+04    1.54521e+03   -4.30690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02465e+03    1.51248e+05    7.93024e+05   -4.43544e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18779e+04   -4.77457e+06    9.37406e+05   -3.83716e+06   -3.74346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.00944e+02   -5.45074e+01    4.65311e-06

           Step           Time
       22135000    44270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65864e+03    2.61781e+04    1.76675e+04    1.64085e+03   -4.38919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05565e+03    1.51097e+05    7.96232e+05   -4.44797e+04   -5.77270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20932e+04   -4.77894e+06    9.33324e+05   -3.84562e+06   -3.74336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11878e+02   -2.02080e+02   -2.19875e+00    4.62081e-06

Writing checkpoint, step 22138900 at Mon Mar 25 07:36:56 2024


           Step           Time
       22140000    44280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40720e+03    2.59222e+04    1.77091e+04    1.63902e+03   -4.31818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15643e+03    1.50328e+05    7.94842e+05   -4.43502e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23748e+04   -4.77635e+06    9.36781e+05   -3.83957e+06   -3.74338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.00906e+02   -2.96699e+01    4.50638e-06

           Step           Time
       22145000    44290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30209e+03    2.63807e+04    1.76484e+04    1.59091e+03   -4.29605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98052e+03    1.50804e+05    7.96556e+05   -4.44301e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21263e+04   -4.77828e+06    9.35552e+05   -3.84272e+06   -3.74336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.01630e+02    8.66412e+00    4.62834e-06

           Step           Time
       22150000    44300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36623e+03    2.62227e+04    1.77131e+04    1.57062e+03   -4.30891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10521e+03    1.51504e+05    7.97898e+05   -4.44259e+04   -5.77313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23203e+04   -4.77716e+06    9.35288e+05   -3.84188e+06   -3.74331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01592e+02    2.98908e+01    4.60206e-06

           Step           Time
       22155000    44310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65999e+03    2.60547e+04    1.80129e+04    1.76729e+03   -4.46117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16029e+03    1.51112e+05    7.97799e+05   -4.43907e+04   -5.77151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22783e+04   -4.77552e+06    9.38814e+05   -3.83670e+06   -3.74335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.01273e+02    1.16863e+01    4.66549e-06

           Step           Time
       22160000    44320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65113e+03    2.56054e+04    1.77153e+04    1.56817e+03   -4.27016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99654e+03    1.51420e+05    7.98998e+05   -4.44441e+04   -5.77694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21526e+04   -4.78055e+06    9.36941e+05   -3.84361e+06   -3.74335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.01757e+02    2.40161e+01    4.68819e-06

           Step           Time
       22165000    44330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58374e+03    2.58276e+04    1.76805e+04    1.55135e+03   -4.28032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89351e+03    1.51226e+05    7.94824e+05   -4.44599e+04   -5.77067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20394e+04   -4.77878e+06    9.37640e+05   -3.84114e+06   -3.74336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.01900e+02   -2.63320e+01    4.69905e-06

           Step           Time
       22170000    44340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63620e+03    2.58083e+04    1.75027e+04    1.61300e+03   -4.29717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15192e+03    1.50896e+05    7.99114e+05   -4.44252e+04   -5.77834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21852e+04   -4.78216e+06    9.37511e+05   -3.84465e+06   -3.74329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.01586e+02    2.09243e+01    4.65986e-06

           Step           Time
       22175000    44350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46781e+03    2.59329e+04    1.76295e+04    1.54053e+03   -4.22295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03945e+03    1.51045e+05    8.00327e+05   -4.44266e+04   -5.77595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19829e+04   -4.77863e+06    9.33245e+05   -3.84539e+06   -3.74324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.01598e+02    2.76806e+01    4.49479e-06

           Step           Time
       22180000    44360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31758e+03    2.63215e+04    1.78063e+04    1.58440e+03   -4.33329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09743e+03    1.50662e+05    7.98971e+05   -4.44107e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21822e+04   -4.77727e+06    9.35577e+05   -3.84169e+06   -3.74324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.01455e+02    2.82506e+01    4.56858e-06

           Step           Time
       22185000    44370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31594e+03    2.61589e+04    1.77511e+04    1.62544e+03   -4.40122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04299e+03    1.50622e+05    7.95538e+05   -4.43555e+04   -5.76827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22333e+04   -4.77574e+06    9.37007e+05   -3.83874e+06   -3.74327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.00954e+02   -2.47538e+01    4.71357e-06

           Step           Time
       22190000    44380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39238e+03    2.53522e+04    1.76858e+04    1.52054e+03   -4.29199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22343e+03    1.51444e+05    7.99955e+05   -4.44211e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21082e+04   -4.77783e+06    9.35199e+05   -3.84263e+06   -3.74321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.01548e+02    5.13657e+01    4.66058e-06

           Step           Time
       22195000    44390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37862e+03    2.59633e+04    1.74787e+04    1.61354e+03   -4.22164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03302e+03    1.51721e+05    8.03131e+05   -4.44552e+04   -5.77761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19388e+04   -4.77703e+06    9.35727e+05   -3.84131e+06   -3.74315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.01858e+02    9.12432e+01    4.64699e-06

           Step           Time
       22200000    44400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73581e+03    2.58936e+04    1.77687e+04    1.62517e+03   -4.35007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13760e+03    1.51359e+05    7.97770e+05   -4.43821e+04   -5.77062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22011e+04   -4.77486e+06    9.37801e+05   -3.83706e+06   -3.74313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.01195e+02    1.82022e+01    4.65713e-06

           Step           Time
       22205000    44410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39226e+03    2.55236e+04    1.77317e+04    1.56130e+03   -4.30370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32250e+03    1.51352e+05    7.91984e+05   -4.44584e+04   -5.76423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19274e+04   -4.77520e+06    9.37866e+05   -3.83734e+06   -3.74316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.01887e+02   -1.20424e+01    4.62324e-06

           Step           Time
       22210000    44420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11711e+03    2.62168e+04    1.76547e+04    1.50118e+03   -4.43505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11186e+03    1.50879e+05    7.94673e+05   -4.44314e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20262e+04   -4.77916e+06    9.36050e+05   -3.84311e+06   -3.74312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.01642e+02   -2.27198e+01    4.58314e-06

           Step           Time
       22215000    44430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84841e+03    2.58899e+04    1.75525e+04    1.67703e+03   -4.31900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14531e+03    1.51004e+05    7.96406e+05   -4.43159e+04   -5.76653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21893e+04   -4.77245e+06    9.37694e+05   -3.83476e+06   -3.74308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.00596e+02   -1.86653e+01    4.54051e-06

           Step           Time
       22220000    44440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27155e+03    2.60483e+04    1.77451e+04    1.57670e+03   -4.34586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08906e+03    1.50992e+05    7.93236e+05   -4.44384e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19163e+04   -4.77906e+06    9.33351e+05   -3.84571e+06   -3.74304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.01705e+02   -3.76717e+01    4.55890e-06

           Step           Time
       22225000    44450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23825e+03    2.61754e+04    1.73944e+04    1.53704e+03   -4.23265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15716e+03    1.51068e+05    7.96579e+05   -4.43961e+04   -5.77154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19495e+04   -4.77807e+06    9.34707e+05   -3.84336e+06   -3.74305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.01322e+02   -7.85648e+00    4.61132e-06

           Step           Time
       22230000    44460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79033e+03    2.61185e+04    1.76010e+04    1.67875e+03   -4.38237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08596e+03    1.50843e+05    7.98349e+05   -4.44794e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21681e+04   -4.77383e+06    9.38292e+05   -3.83554e+06   -3.74305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.02077e+02    3.02328e+01    4.69693e-06

           Step           Time
       22235000    44470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19142e+03    2.54886e+04    1.77552e+04    1.55999e+03   -4.32593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15564e+03    1.51291e+05    7.95963e+05   -4.43793e+04   -5.77057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26207e+04   -4.77725e+06    9.35154e+05   -3.84210e+06   -3.74306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.01170e+02   -1.25395e+01    4.61701e-06

           Step           Time
       22240000    44480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54474e+03    2.63142e+04    1.77309e+04    1.66609e+03   -4.46926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99208e+03    1.50370e+05    7.99064e+05   -4.43704e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22246e+04   -4.77784e+06    9.39055e+05   -3.83878e+06   -3.74305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13793e+02   -2.01089e+02    5.70702e+00    4.66983e-06

           Step           Time
       22245000    44490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50742e+03    2.63204e+04    1.77011e+04    1.56947e+03   -4.31682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11191e+03    1.51486e+05    7.97533e+05   -4.43998e+04   -5.77300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21258e+04   -4.77736e+06    9.38709e+05   -3.83866e+06   -3.74299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.01355e+02    3.75526e+01    4.61229e-06

           Step           Time
       22250000    44500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50041e+03    2.61149e+04    1.75108e+04    1.56697e+03   -4.25909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00349e+03    1.51544e+05    7.96311e+05   -4.44190e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19906e+04   -4.77757e+06    9.33962e+05   -3.84361e+06   -3.74294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.01530e+02    2.22679e+00    4.55849e-06

           Step           Time
       22255000    44510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79716e+03    2.58611e+04    1.77340e+04    1.60919e+03   -4.29935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23825e+03    1.50931e+05    7.96820e+05   -4.43697e+04   -5.77293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21720e+04   -4.77844e+06    9.40387e+05   -3.83805e+06   -3.74296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14238e+02   -2.01083e+02   -4.49797e+00    4.60958e-06

           Step           Time
       22260000    44520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81557e+03    2.63142e+04    1.78141e+04    1.55602e+03   -4.26675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16920e+03    1.50727e+05    7.96862e+05   -4.44238e+04   -5.76850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20391e+04   -4.77390e+06    9.36384e+05   -3.83751e+06   -3.74288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.01573e+02    1.03510e+01    4.57347e-06

           Step           Time
       22265000    44530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34262e+03    2.60296e+04    1.75822e+04    1.67980e+03   -4.48370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09405e+03    1.51577e+05    7.95148e+05   -4.44085e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22587e+04   -4.77778e+06    9.35351e+05   -3.84243e+06   -3.74285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.01434e+02   -5.34082e+01    4.64661e-06

           Step           Time
       22270000    44540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77528e+03    2.66897e+04    1.75162e+04    1.70890e+03   -4.49645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99077e+03    1.51172e+05    7.96474e+05   -4.43197e+04   -5.76878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19814e+04   -4.77429e+06    9.37160e+05   -3.83713e+06   -3.74283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.00630e+02   -4.23482e+01    4.62312e-06

           Step           Time
       22275000    44550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33183e+03    2.59121e+04    1.77431e+04    1.59285e+03   -4.33074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21277e+03    1.51361e+05    7.92959e+05   -4.44192e+04   -5.76654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18673e+04   -4.77630e+06    9.38573e+05   -3.83773e+06   -3.74286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.01531e+02   -2.88274e+01    4.66768e-06

           Step           Time
       22280000    44560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29726e+03    2.58068e+04    1.77283e+04    1.55705e+03   -4.39330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10665e+03    1.51807e+05    7.93499e+05   -4.43526e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21750e+04   -4.77383e+06    9.34204e+05   -3.83963e+06   -3.74286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.00928e+02   -8.28440e+01    4.69585e-06

           Step           Time
       22285000    44570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55038e+03    2.62737e+04    1.76881e+04    1.59236e+03   -4.40833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07765e+03    1.51532e+05    7.99014e+05   -4.44231e+04   -5.77486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23695e+04   -4.77759e+06    9.36657e+05   -3.84093e+06   -3.74278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.01566e+02    2.64882e+01    4.63775e-06

           Step           Time
       22290000    44580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37398e+03    2.60139e+04    1.78493e+04    1.63493e+03   -4.43463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10791e+03    1.50857e+05    8.01354e+05   -4.44293e+04   -5.77689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22061e+04   -4.77836e+06    9.37259e+05   -3.84110e+06   -3.74280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01623e+02    6.74385e+01    4.61892e-06

           Step           Time
       22295000    44590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62091e+03    2.56001e+04    1.74992e+04    1.60992e+03   -4.29170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01490e+03    1.50944e+05    7.95889e+05   -4.43690e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21904e+04   -4.77779e+06    9.35802e+05   -3.84198e+06   -3.74278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.01077e+02   -3.61610e+01    4.68789e-06

           Step           Time
       22300000    44600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43030e+03    2.58625e+04    1.76728e+04    1.54326e+03   -4.31454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20587e+03    1.51328e+05    7.96446e+05   -4.43651e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19078e+04   -4.77676e+06    9.35449e+05   -3.84132e+06   -3.74274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.01041e+02   -3.65637e+01    4.68664e-06

           Step           Time
       22305000    44610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24126e+03    2.61413e+04    1.76703e+04    1.58672e+03   -4.41315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18283e+03    1.50960e+05    7.97359e+05   -4.44018e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21667e+04   -4.77535e+06    9.37786e+05   -3.83756e+06   -3.74274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.01374e+02    2.63115e+01    4.49107e-06

           Step           Time
       22310000    44620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27158e+03    2.59468e+04    1.75982e+04    1.55033e+03   -4.32222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09183e+03    1.51361e+05    7.97647e+05   -4.44047e+04   -5.77205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20009e+04   -4.77731e+06    9.33268e+05   -3.84404e+06   -3.74268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.01400e+02    1.85481e+01    4.57706e-06

           Step           Time
       22315000    44630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89943e+03    2.60377e+04    1.79308e+04    1.64864e+03   -4.27320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14589e+03    1.50480e+05    7.99468e+05   -4.44157e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23514e+04   -4.77647e+06    9.37914e+05   -3.83856e+06   -3.74262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.01500e+02    2.31470e+01    4.70802e-06

           Step           Time
       22320000    44640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16753e+03    2.56131e+04    1.75471e+04    1.73167e+03   -4.28279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24821e+03    1.51234e+05    7.91260e+05   -4.43421e+04   -5.76719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23091e+04   -4.77870e+06    9.37803e+05   -3.84090e+06   -3.74268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.00833e+02   -9.21195e+01    4.55620e-06

           Step           Time
       22325000    44650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33301e+03    2.64448e+04    1.76855e+04    1.53159e+03   -4.38977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14616e+03    1.51088e+05    7.96331e+05   -4.44208e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21089e+04   -4.77715e+06    9.36412e+05   -3.84074e+06   -3.74257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.01546e+02    2.48439e+01    4.55728e-06

           Step           Time
       22330000    44660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48963e+03    2.57292e+04    1.73199e+04    1.57575e+03   -4.25564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26524e+03    1.50829e+05    7.97953e+05   -4.44732e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20010e+04   -4.78072e+06    9.34720e+05   -3.84600e+06   -3.74260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.02021e+02    2.40255e+01    4.66619e-06

           Step           Time
       22335000    44670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37997e+03    2.57228e+04    1.77185e+04    1.58707e+03   -4.43405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05089e+03    1.51437e+05    7.99926e+05   -4.43879e+04   -5.77567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22047e+04   -4.77847e+06    9.36962e+05   -3.84150e+06   -3.74260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.01248e+02    3.34984e+01    4.61535e-06

           Step           Time
       22340000    44680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68362e+03    2.61067e+04    1.77223e+04    1.62984e+03   -4.41700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12137e+03    1.50728e+05    7.94801e+05   -4.44195e+04   -5.76548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23417e+04   -4.77318e+06    9.35824e+05   -3.83735e+06   -3.74254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.01534e+02   -4.54712e-01    4.58912e-06

Writing checkpoint, step 22341600 at Mon Mar 25 07:51:56 2024


           Step           Time
       22345000    44690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41962e+03    2.59194e+04    1.76809e+04    1.65060e+03   -4.31278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27312e+03    1.51137e+05    7.97303e+05   -4.43990e+04   -5.77352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23295e+04   -4.77852e+06    9.35724e+05   -3.84280e+06   -3.74251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01348e+02    2.29143e+01    4.63243e-06

           Step           Time
       22350000    44700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70827e+03    2.61558e+04    1.75736e+04    1.61488e+03   -4.36722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99670e+03    1.50861e+05    7.97984e+05   -4.43674e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21715e+04   -4.77605e+06    9.38534e+05   -3.83751e+06   -3.74251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.01062e+02    8.39041e+00    4.64554e-06

           Step           Time
       22355000    44710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61919e+03    2.58810e+04    1.74703e+04    1.71664e+03   -4.28690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22110e+03    1.51235e+05    7.91938e+05   -4.44262e+04   -5.76661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21040e+04   -4.77713e+06    9.38165e+05   -3.83897e+06   -3.74249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.01594e+02   -3.52942e+01    4.60512e-06

           Step           Time
       22360000    44720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39481e+03    2.58615e+04    1.75869e+04    1.58495e+03   -4.44768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24460e+03    1.51629e+05    7.96392e+05   -4.43843e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22691e+04   -4.77656e+06    9.39230e+05   -3.83733e+06   -3.74243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.01215e+02    4.60524e+00    4.63211e-06

           Step           Time
       22365000    44730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12421e+03    2.62543e+04    1.75147e+04    1.55415e+03   -4.36034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10074e+03    1.51177e+05    7.96683e+05   -4.44116e+04   -5.77243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19450e+04   -4.77885e+06    9.34924e+05   -3.84392e+06   -3.74242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.01463e+02    1.45252e+01    4.61461e-06

           Step           Time
       22370000    44740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35238e+03    2.59088e+04    1.77259e+04    1.56937e+03   -4.41929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24460e+03    1.51233e+05    7.99232e+05   -4.43624e+04   -5.77257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22743e+04   -4.77581e+06    9.35555e+05   -3.84026e+06   -3.74240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.01016e+02    6.45993e+01    4.70933e-06

           Step           Time
       22375000    44750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32947e+03    2.60378e+04    1.75135e+04    1.56128e+03   -4.42732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17522e+03    1.51567e+05    7.95958e+05   -4.44243e+04   -5.76729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22922e+04   -4.77371e+06    9.32831e+05   -3.84088e+06   -3.74240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11713e+02   -2.01578e+02    9.86034e+00    4.72694e-06

           Step           Time
       22380000    44760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61896e+03    2.62391e+04    1.78067e+04    1.50905e+03   -4.35085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03411e+03    1.50803e+05    7.97549e+05   -4.44278e+04   -5.77029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22700e+04   -4.77524e+06    9.36860e+05   -3.83838e+06   -3.74235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.01609e+02    3.69498e+00    4.72052e-06

           Step           Time
       22385000    44770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45981e+03    2.59653e+04    1.78130e+04    1.61373e+03   -4.44714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16412e+03    1.51414e+05    7.98072e+05   -4.44129e+04   -5.77168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21331e+04   -4.77591e+06    9.37595e+05   -3.83831e+06   -3.74232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01474e+02    3.19217e+01    4.48802e-06

           Step           Time
       22390000    44780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56080e+03    2.58866e+04    1.77666e+04    1.72498e+03   -4.49429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23726e+03    1.51843e+05    7.97192e+05   -4.44146e+04   -5.77159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21881e+04   -4.77610e+06    9.38155e+05   -3.83795e+06   -3.74230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.01489e+02    3.53758e+01    4.68875e-06

           Step           Time
       22395000    44790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21499e+03    2.60147e+04    1.78716e+04    1.60226e+03   -4.31669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09876e+03    1.51303e+05    7.99088e+05   -4.44575e+04   -5.77570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20651e+04   -4.77922e+06    9.35273e+05   -3.84395e+06   -3.74229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.01878e+02    3.90728e+01    4.50773e-06

           Step           Time
       22400000    44800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53034e+03    2.60692e+04    1.75314e+04    1.49912e+03   -4.31788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95245e+03    1.51483e+05    7.96624e+05   -4.44102e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18199e+04   -4.77645e+06    9.35906e+05   -3.84054e+06   -3.74220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.01449e+02   -7.14580e+00    4.63646e-06

           Step           Time
       22405000    44810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42329e+03    2.60577e+04    1.77438e+04    1.55750e+03   -4.21166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14747e+03    1.51190e+05    7.93052e+05   -4.43936e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21912e+04   -4.77594e+06    9.34188e+05   -3.84175e+06   -3.74222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.01299e+02   -5.40549e+01    4.63928e-06

           Step           Time
       22410000    44820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55051e+03    2.62649e+04    1.78071e+04    1.68447e+03   -4.31984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10647e+03    1.51597e+05    7.96816e+05   -4.43213e+04   -5.76618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21583e+04   -4.77084e+06    9.38435e+05   -3.83240e+06   -3.74222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.00645e+02    1.83478e+01    4.72059e-06

           Step           Time
       22415000    44830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29968e+03    2.61395e+04    1.75981e+04    1.54873e+03   -4.36845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05869e+03    1.51432e+05    7.98231e+05   -4.43696e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23184e+04   -4.77472e+06    9.35068e+05   -3.83965e+06   -3.74220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01082e+02    4.07279e+01    4.66032e-06

           Step           Time
       22420000    44840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61395e+03    2.59250e+04    1.75444e+04    1.68831e+03   -4.44196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00239e+03    1.51721e+05    7.98394e+05   -4.44039e+04   -5.77334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23134e+04   -4.77698e+06    9.36190e+05   -3.84079e+06   -3.74214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.01392e+02   -1.25340e+01    4.57551e-06

           Step           Time
       22425000    44850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63144e+03    2.62433e+04    1.77986e+04    1.60265e+03   -4.35284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08161e+03    1.51643e+05    7.96263e+05   -4.44039e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77808e+06    9.37948e+05   -3.84013e+06   -3.74216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.01393e+02   -3.04872e+01    4.68957e-06

           Step           Time
       22430000    44860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48193e+03    2.58221e+04    1.78310e+04    1.63450e+03   -4.33057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98697e+03    1.51729e+05    8.00207e+05   -4.43968e+04   -5.77789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18556e+04   -4.78007e+06    9.39513e+05   -3.84056e+06   -3.74216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.01329e+02    1.85983e+01    4.70073e-06

           Step           Time
       22435000    44870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74350e+03    2.59296e+04    1.76341e+04    1.51942e+03   -4.29936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09609e+03    1.51345e+05    7.92964e+05   -4.44236e+04   -5.76858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21220e+04   -4.77795e+06    9.37528e+05   -3.84042e+06   -3.74212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.01571e+02   -4.97188e+01    4.50897e-06

           Step           Time
       22440000    44880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37063e+03    2.58323e+04    1.74831e+04    1.57523e+03   -4.29327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15531e+03    1.50915e+05    7.95255e+05   -4.44018e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77820e+06    9.35154e+05   -3.84305e+06   -3.74208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.01373e+02   -4.26205e+01    4.79101e-06

           Step           Time
       22445000    44890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11164e+03    2.58172e+04    1.74044e+04    1.60780e+03   -4.26277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15123e+03    1.50943e+05    7.97668e+05   -4.44285e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21379e+04   -4.77733e+06    9.34474e+05   -3.84285e+06   -3.74212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.01615e+02    4.21925e+01    4.68444e-06

           Step           Time
       22450000    44900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30834e+03    2.55718e+04    1.74935e+04    1.61156e+03   -4.22262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11791e+03    1.51158e+05    7.93403e+05   -4.44416e+04   -5.76673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21866e+04   -4.77654e+06    9.34739e+05   -3.84180e+06   -3.74207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.01734e+02   -4.63402e+01    4.57229e-06

           Step           Time
       22455000    44910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28696e+03    2.60695e+04    1.78045e+04    1.56726e+03   -4.24922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19687e+03    1.50781e+05    7.95165e+05   -4.44144e+04   -5.76879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20446e+04   -4.77654e+06    9.37170e+05   -3.83937e+06   -3.74210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.01488e+02    2.51025e+01    4.73273e-06

           Step           Time
       22460000    44920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39344e+03    2.57067e+04    1.74332e+04    1.60721e+03   -4.39696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18288e+03    1.51196e+05    7.96317e+05   -4.44143e+04   -5.77044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22843e+04   -4.77713e+06    9.32924e+05   -3.84421e+06   -3.74203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11745e+02   -2.01487e+02   -1.54353e+01    4.64883e-06

           Step           Time
       22465000    44930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37399e+03    2.61343e+04    1.76230e+04    1.60892e+03   -4.27978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04551e+03    1.50672e+05    7.95999e+05   -4.44443e+04   -5.76893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24070e+04   -4.77579e+06    9.35226e+05   -3.84056e+06   -3.74208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.01759e+02    2.47524e+01    4.67741e-06

           Step           Time
       22470000    44940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25037e+03    2.60632e+04    1.77126e+04    1.56372e+03   -4.42445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21012e+03    1.51103e+05    8.00935e+05   -4.43890e+04   -5.77909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21105e+04   -4.78095e+06    9.36303e+05   -3.84465e+06   -3.74197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01258e+02    2.90738e+01    4.66388e-06

           Step           Time
       22475000    44950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64668e+03    2.63953e+04    1.76710e+04    1.59407e+03   -4.39324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08919e+03    1.50619e+05    7.93044e+05   -4.44050e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19444e+04   -4.77623e+06    9.39267e+05   -3.83697e+06   -3.74191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13864e+02   -2.01402e+02   -5.03585e+01    4.73847e-06

           Step           Time
       22480000    44960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54545e+03    2.57627e+04    1.76542e+04    1.62144e+03   -4.44784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11953e+03    1.50473e+05    7.90732e+05   -4.43596e+04   -5.76098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22514e+04   -4.77363e+06    9.35624e+05   -3.83800e+06   -3.74191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.00992e+02   -8.73345e+01    4.68358e-06

           Step           Time
       22485000    44970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35653e+03    2.61207e+04    1.77651e+04    1.57202e+03   -4.39576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16745e+03    1.50749e+05    7.95304e+05   -4.44317e+04   -5.77099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22252e+04   -4.77856e+06    9.38790e+05   -3.83977e+06   -3.74198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.01644e+02   -1.86945e+01    4.62887e-06

           Step           Time
       22490000    44980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09229e+03    2.59547e+04    1.76634e+04    1.61854e+03   -4.25295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11977e+03    1.51266e+05    7.96365e+05   -4.43441e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18798e+04   -4.77562e+06    9.35144e+05   -3.84048e+06   -3.74193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.00851e+02   -1.76416e+01    4.60896e-06

           Step           Time
       22495000    44990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58283e+03    2.57899e+04    1.77963e+04    1.57773e+03   -4.39375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12277e+03    1.51160e+05    7.90836e+05   -4.44190e+04   -5.76629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23390e+04   -4.77790e+06    9.35793e+05   -3.84211e+06   -3.74189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.01529e+02   -7.51202e+01    4.55983e-06

           Step           Time
       22500000    45000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59369e+03    2.57469e+04    1.75542e+04    1.59325e+03   -4.39129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01104e+03    1.50491e+05    7.97143e+05   -4.43346e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20919e+04   -4.77666e+06    9.34832e+05   -3.84183e+06   -3.74185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.00765e+02   -6.72207e+01    4.56940e-06

           Step           Time
       22505000    45010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29006e+03    2.58371e+04    1.75499e+04    1.63640e+03   -4.32738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05116e+03    1.51059e+05    7.97968e+05   -4.44681e+04   -5.77431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21580e+04   -4.77955e+06    9.36357e+05   -3.84320e+06   -3.74183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.01975e+02    3.07741e+01    4.65651e-06

           Step           Time
       22510000    45020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48350e+03    2.61843e+04    1.76282e+04    1.59659e+03   -4.32657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12781e+03    1.50341e+05    7.96484e+05   -4.44142e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19448e+04   -4.77775e+06    9.38229e+05   -3.83952e+06   -3.74177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.01486e+02   -9.08789e+00    4.64588e-06

           Step           Time
       22515000    45030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32823e+03    2.57874e+04    1.75721e+04    1.48756e+03   -4.26367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31584e+03    1.51469e+05    7.94327e+05   -4.44206e+04   -5.76870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19532e+04   -4.77714e+06    9.38169e+05   -3.83897e+06   -3.74183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.01543e+02    8.72382e+00    4.62250e-06

           Step           Time
       22520000    45040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60255e+03    2.54830e+04    1.75836e+04    1.63548e+03   -4.36899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11134e+03    1.51163e+05    7.93345e+05   -4.43752e+04   -5.76517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22338e+04   -4.77476e+06    9.36314e+05   -3.83844e+06   -3.74178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01133e+02   -3.14030e+01    4.59661e-06

           Step           Time
       22525000    45050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20963e+03    2.58571e+04    1.77148e+04    1.70780e+03   -4.28685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15950e+03    1.51172e+05    7.98534e+05   -4.44225e+04   -5.77260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20879e+04   -4.77686e+06    9.34158e+05   -3.84271e+06   -3.74175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.01561e+02    5.59096e+01    4.55993e-06

           Step           Time
       22530000    45060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52398e+03    2.60732e+04    1.77251e+04    1.57376e+03   -4.36865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12440e+03    1.50936e+05    8.00893e+05   -4.44238e+04   -5.77614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21740e+04   -4.77790e+06    9.36468e+05   -3.84144e+06   -3.74175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.01573e+02    8.04652e+01    4.61147e-06

           Step           Time
       22535000    45070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48475e+03    2.60611e+04    1.78133e+04    1.63260e+03   -4.38946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10730e+03    1.50828e+05    7.98482e+05   -4.44440e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22663e+04   -4.77672e+06    9.36401e+05   -3.84032e+06   -3.74170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.01756e+02    3.14550e+01    4.72789e-06

           Step           Time
       22540000    45080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58997e+03    2.61328e+04    1.74007e+04    1.58698e+03   -4.23543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00659e+03    1.51266e+05    7.96455e+05   -4.43628e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24505e+04   -4.77824e+06    9.36590e+05   -3.84165e+06   -3.74169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.01021e+02   -4.72857e+01    4.65143e-06

Writing checkpoint, step 22544100 at Mon Mar 25 08:06:56 2024


           Step           Time
       22545000    45090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37300e+03    2.62656e+04    1.75624e+04    1.55057e+03   -4.33599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05885e+03    1.51248e+05    7.97260e+05   -4.43894e+04   -5.77498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19696e+04   -4.78042e+06    9.35286e+05   -3.84514e+06   -3.74165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01261e+02   -6.41034e+00    4.59481e-06

           Step           Time
       22550000    45100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51125e+03    2.57533e+04    1.75629e+04    1.55345e+03   -4.33300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07923e+03    1.50704e+05    7.95467e+05   -4.43718e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22787e+04   -4.77886e+06    9.37173e+05   -3.84169e+06   -3.74168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.01102e+02   -3.31871e+01    4.73958e-06

           Step           Time
       22555000    45110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55061e+03    2.66829e+04    1.75570e+04    1.63248e+03   -4.44572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10645e+03    1.50335e+05    7.98441e+05   -4.43869e+04   -5.77085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21787e+04   -4.77519e+06    9.35919e+05   -3.83928e+06   -3.74156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.01239e+02    4.90477e+00    4.63774e-06

           Step           Time
       22560000    45120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66246e+03    2.61879e+04    1.78155e+04    1.75543e+03   -4.21564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10042e+03    1.50299e+05    7.97669e+05   -4.44168e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20923e+04   -4.77495e+06    9.37826e+05   -3.83712e+06   -3.74159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.01509e+02    1.41521e+01    4.55347e-06

           Step           Time
       22565000    45130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43288e+03    2.62654e+04    1.75706e+04    1.60723e+03   -4.27947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93545e+03    1.50367e+05    7.95504e+05   -4.43722e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22262e+04   -4.77868e+06    9.36688e+05   -3.84199e+06   -3.74158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.01105e+02   -5.49946e+01    4.54515e-06

           Step           Time
       22570000    45140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25179e+03    2.60954e+04    1.75010e+04    1.51850e+03   -4.36059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03704e+03    1.50588e+05    7.98720e+05   -4.43025e+04   -5.77276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22431e+04   -4.77747e+06    9.34304e+05   -3.84317e+06   -3.74154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.00475e+02    8.65811e+00    4.68183e-06

           Step           Time
       22575000    45150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34909e+03    2.60514e+04    1.76378e+04    1.60686e+03   -4.28717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01860e+03    1.50467e+05    8.00452e+05   -4.44513e+04   -5.77693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18457e+04   -4.78024e+06    9.34118e+05   -3.84612e+06   -3.74158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.01822e+02    5.88658e+01    4.62705e-06

           Step           Time
       22580000    45160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53388e+03    2.59363e+04    1.76123e+04    1.62448e+03   -4.30166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19640e+03    1.51219e+05    7.99845e+05   -4.44297e+04   -5.77469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25421e+04   -4.77691e+06    9.35902e+05   -3.84101e+06   -3.74151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01626e+02    6.17497e+01    4.70641e-06

           Step           Time
       22585000    45170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24227e+03    2.61464e+04    1.75401e+04    1.62551e+03   -4.35636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04305e+03    1.50571e+05    7.92385e+05   -4.43650e+04   -5.76528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24236e+04   -4.77602e+06    9.34470e+05   -3.84156e+06   -3.74149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.01040e+02   -8.93746e+01    4.69661e-06

           Step           Time
       22590000    45180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64123e+03    2.62792e+04    1.75927e+04    1.59725e+03   -4.37460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99367e+03    1.50062e+05    7.95281e+05   -4.43906e+04   -5.76937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23532e+04   -4.77733e+06    9.37988e+05   -3.83934e+06   -3.74148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.01272e+02   -2.79189e+01    4.69975e-06

           Step           Time
       22595000    45190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33395e+03    2.60804e+04    1.76517e+04    1.50669e+03   -4.21780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13203e+03    1.50985e+05    7.96405e+05   -4.44211e+04   -5.77055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20988e+04   -4.77700e+06    9.38560e+05   -3.83844e+06   -3.74152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.01548e+02    1.55172e+01    4.67142e-06

           Step           Time
       22600000    45200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91185e+03    2.64444e+04    1.77371e+04    1.55169e+03   -4.33627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01854e+03    1.50174e+05    7.93624e+05   -4.44207e+04   -5.76633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19869e+04   -4.77564e+06    9.38629e+05   -3.83701e+06   -3.74151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.01545e+02   -3.04225e+01    4.74259e-06

           Step           Time
       22605000    45210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47664e+03    2.62628e+04    1.76883e+04    1.80271e+03   -4.30283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98568e+03    1.50561e+05    8.00374e+05   -4.44701e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18334e+04   -4.77587e+06    9.33503e+05   -3.84237e+06   -3.74142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.01993e+02    5.83268e+01    4.67909e-06

           Step           Time
       22610000    45220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71836e+03    2.61946e+04    1.77047e+04    1.67024e+03   -4.27719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02660e+03    1.50107e+05    7.93854e+05   -4.43405e+04   -5.76782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23381e+04   -4.77682e+06    9.37233e+05   -3.83959e+06   -3.74144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.00818e+02   -8.15801e+01    4.63844e-06

           Step           Time
       22615000    45230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40177e+03    2.61550e+04    1.76204e+04    1.62478e+03   -4.30282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16647e+03    1.50016e+05    7.99046e+05   -4.44046e+04   -5.77632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21557e+04   -4.78085e+06    9.38627e+05   -3.84222e+06   -3.74145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.01399e+02    4.35217e+00    4.74726e-06

           Step           Time
       22620000    45240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53100e+03    2.58232e+04    1.77173e+04    1.69139e+03   -4.38800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15412e+03    1.50828e+05    7.98983e+05   -4.44555e+04   -5.77653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19637e+04   -4.78068e+06    9.36839e+05   -3.84384e+06   -3.74143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.01860e+02    1.58226e+01    4.61053e-06

           Step           Time
       22625000    45250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80395e+03    2.63954e+04    1.78090e+04    1.57691e+03   -4.40403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02863e+03    1.50319e+05    8.00293e+05   -4.44122e+04   -5.77342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21495e+04   -4.77586e+06    9.37655e+05   -3.83821e+06   -3.74140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.01468e+02    3.22010e+01    4.58702e-06

           Step           Time
       22630000    45260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99304e+03    2.61147e+04    1.77395e+04    1.59659e+03   -4.41318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14600e+03    1.50483e+05    7.96307e+05   -4.43594e+04   -5.77307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21869e+04   -4.78028e+06    9.34891e+05   -3.84538e+06   -3.74139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.00990e+02   -4.02058e+01    4.65513e-06

           Step           Time
       22635000    45270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58875e+03    2.57073e+04    1.76127e+04    1.54629e+03   -4.19883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03714e+03    1.50844e+05    7.94221e+05   -4.44449e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20492e+04   -4.77952e+06    9.37878e+05   -3.84164e+06   -3.74133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.01764e+02   -5.29925e+01    4.66802e-06

           Step           Time
       22640000    45280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43635e+03    2.59441e+04    1.76545e+04    1.57743e+03   -4.28554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18665e+03    1.50535e+05    7.96957e+05   -4.43332e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23904e+04   -4.77485e+06    9.34020e+05   -3.84083e+06   -3.74126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.00753e+02   -7.57828e-01    4.64947e-06

           Step           Time
       22645000    45290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43976e+03    2.64601e+04    1.77541e+04    1.59449e+03   -4.33139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19474e+03    1.51067e+05    7.95900e+05   -4.44038e+04   -5.76597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20352e+04   -4.77226e+06    9.38991e+05   -3.83326e+06   -3.74130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.01392e+02    3.19711e+01    4.53977e-06

           Step           Time
       22650000    45300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69405e+03    2.61612e+04    1.78240e+04    1.67030e+03   -4.48184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07142e+03    1.50598e+05    7.99034e+05   -4.43945e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23461e+04   -4.77609e+06    9.38025e+05   -3.83806e+06   -3.74122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.01308e+02    2.18043e+01    4.69984e-06

           Step           Time
       22655000    45310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31757e+03    2.56738e+04    1.76814e+04    1.55844e+03   -4.33889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13762e+03    1.52163e+05    7.93998e+05   -4.43618e+04   -5.76815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22219e+04   -4.77610e+06    9.35633e+05   -3.84046e+06   -3.74121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.01012e+02   -4.18285e+01    4.66977e-06

           Step           Time
       22660000    45320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25330e+03    2.65287e+04    1.77706e+04    1.56504e+03   -4.37628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97256e+03    1.50607e+05    7.94220e+05   -4.44537e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20119e+04   -4.77726e+06    9.33331e+05   -3.84393e+06   -3.74119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11881e+02   -2.01844e+02   -2.61123e+01    4.45681e-06

           Step           Time
       22665000    45330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43587e+03    2.59302e+04    1.77032e+04    1.63557e+03   -4.31513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04350e+03    1.50813e+05    7.97039e+05   -4.44186e+04   -5.76993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22232e+04   -4.77584e+06    9.35934e+05   -3.83991e+06   -3.74122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.01526e+02    1.56691e+01    4.65914e-06

           Step           Time
       22670000    45340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52646e+03    2.55133e+04    1.77045e+04    1.56855e+03   -4.41984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02533e+03    1.51186e+05    8.00703e+05   -4.44256e+04   -5.77763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21083e+04   -4.78014e+06    9.34231e+05   -3.84591e+06   -3.74116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12181e+02   -2.01590e+02    2.97776e+01    4.59134e-06

           Step           Time
       22675000    45350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42070e+03    2.60983e+04    1.77513e+04    1.54847e+03   -4.32833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09169e+03    1.50759e+05    7.97010e+05   -4.43772e+04   -5.77438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23461e+04   -4.78006e+06    9.37129e+05   -3.84293e+06   -3.74116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.01150e+02   -1.17801e+01    4.67386e-06

           Step           Time
       22680000    45360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59486e+03    2.65125e+04    1.78465e+04    1.50883e+03   -4.49976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04088e+03    1.50637e+05    7.98641e+05   -4.44566e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23245e+04   -4.77210e+06    9.36550e+05   -3.83554e+06   -3.74106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.01870e+02    7.54930e+01    4.66643e-06

           Step           Time
       22685000    45370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49955e+03    2.56948e+04    1.79245e+04    1.57785e+03   -4.53697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08441e+03    1.50864e+05    7.96234e+05   -4.44236e+04   -5.77406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24458e+04   -4.78070e+06    9.40512e+05   -3.84018e+06   -3.74112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14280e+02   -2.01571e+02   -4.34193e+01    4.66282e-06

           Step           Time
       22690000    45380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48187e+03    2.65002e+04    1.78015e+04    1.51746e+03   -4.40967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12773e+03    1.50567e+05    7.95678e+05   -4.43639e+04   -5.76583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24680e+04   -4.77246e+06    9.37771e+05   -3.83469e+06   -3.74106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.01031e+02    2.16067e+01    4.61385e-06

           Step           Time
       22695000    45390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27013e+03    2.61624e+04    1.75688e+04    1.63176e+03   -4.32585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19474e+03    1.50754e+05    7.95601e+05   -4.43481e+04   -5.76671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23253e+04   -4.77387e+06    9.36009e+05   -3.83786e+06   -3.74102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.00887e+02   -4.33940e+00    4.53967e-06

           Step           Time
       22700000    45400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67286e+03    2.64683e+04    1.76080e+04    1.63936e+03   -4.33448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18893e+03    1.50808e+05    7.97396e+05   -4.44194e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22828e+04   -4.77414e+06    9.40279e+05   -3.83386e+06   -3.74097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14202e+02   -2.01533e+02    4.04787e+01    4.56472e-06

           Step           Time
       22705000    45410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58566e+03    2.60524e+04    1.78707e+04    1.63091e+03   -4.27525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01462e+03    1.50926e+05    7.94992e+05   -4.44519e+04   -5.77187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20617e+04   -4.77946e+06    9.37053e+05   -3.84241e+06   -3.74097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01828e+02   -5.55588e+01    4.50569e-06

           Step           Time
       22710000    45420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46298e+03    2.59955e+04    1.75999e+04    1.54215e+03   -4.52038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17066e+03    1.51066e+05    7.96161e+05   -4.44453e+04   -5.77421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21306e+04   -4.78105e+06    9.35216e+05   -3.84583e+06   -3.74090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.01768e+02    6.08386e+00    4.62964e-06

           Step           Time
       22715000    45430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57213e+03    2.59747e+04    1.77998e+04    1.60509e+03   -4.39960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04735e+03    1.50437e+05    7.98775e+05   -4.44224e+04   -5.77433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24515e+04   -4.77849e+06    9.36568e+05   -3.84192e+06   -3.74094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01560e+02    2.35617e+01    4.57435e-06

           Step           Time
       22720000    45440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45595e+03    2.65972e+04    1.76017e+04    1.58699e+03   -4.45187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06877e+03    1.50756e+05    7.93462e+05   -4.43859e+04   -5.76539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23304e+04   -4.77437e+06    9.37075e+05   -3.83730e+06   -3.74089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.01229e+02   -3.65441e+01    4.62670e-06

           Step           Time
       22725000    45450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69657e+03    2.58806e+04    1.79173e+04    1.57919e+03   -4.49864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15057e+03    1.50835e+05    7.97172e+05   -4.44057e+04   -5.77278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20451e+04   -4.77841e+06    9.36737e+05   -3.84167e+06   -3.74088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.01408e+02   -2.65076e+01    4.66206e-06

           Step           Time
       22730000    45460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67677e+03    2.60259e+04    1.77288e+04    1.60706e+03   -4.40786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97967e+03    1.50508e+05    7.99243e+05   -4.44376e+04   -5.77575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19706e+04   -4.77985e+06    9.35607e+05   -3.84425e+06   -3.74085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.01698e+02   -2.75428e+01    4.58750e-06

           Step           Time
       22735000    45470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37460e+03    2.61556e+04    1.79879e+04    1.61688e+03   -4.43185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00802e+03    1.50847e+05    7.96360e+05   -4.44843e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19128e+04   -4.77686e+06    9.35872e+05   -3.84099e+06   -3.74078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.02122e+02    1.38331e+01    4.66227e-06

           Step           Time
       22740000    45480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60925e+03    2.58515e+04    1.75812e+04    1.68203e+03   -4.36621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04258e+03    1.50963e+05    7.93069e+05   -4.43532e+04   -5.76362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23389e+04   -4.77320e+06    9.35392e+05   -3.83781e+06   -3.74076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.00934e+02   -3.53319e+01    4.70437e-06

           Step           Time
       22745000    45490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13416e+03    2.59961e+04    1.79246e+04    1.60133e+03   -4.42841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12979e+03    1.50950e+05    7.97736e+05   -4.43814e+04   -5.77736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21970e+04   -4.78250e+06    9.36044e+05   -3.84645e+06   -3.74074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.01188e+02   -1.31425e+01    4.53037e-06

Writing checkpoint, step 22745100 at Mon Mar 25 08:22:02 2024


           Step           Time
       22750000    45500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51302e+03    2.57807e+04    1.78614e+04    1.63202e+03   -4.44794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12390e+03    1.50586e+05    7.96432e+05   -4.44486e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26416e+04   -4.77710e+06    9.36528e+05   -3.84057e+06   -3.74075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.01798e+02    9.36522e+00    4.74827e-06

           Step           Time
       22755000    45510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63855e+03    2.61072e+04    1.76004e+04    1.57851e+03   -4.32805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13076e+03    1.50189e+05    7.98418e+05   -4.44974e+04   -5.77293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16721e+04   -4.77842e+06    9.38588e+05   -3.83983e+06   -3.74073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.02241e+02    5.20325e+01    4.69912e-06

           Step           Time
       22760000    45520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74511e+03    2.55841e+04    1.75750e+04    1.65388e+03   -4.41987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02827e+03    1.50748e+05    7.97435e+05   -4.44264e+04   -5.77371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22621e+04   -4.77953e+06    9.37135e+05   -3.84239e+06   -3.74076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.01596e+02   -4.35326e+01    4.57468e-06

           Step           Time
       22765000    45530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21893e+03    2.58874e+04    1.77572e+04    1.54175e+03   -4.47432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24023e+03    1.50901e+05    7.94554e+05   -4.44778e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22979e+04   -4.77990e+06    9.33250e+05   -3.84665e+06   -3.74062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11854e+02   -2.02063e+02    9.47369e+00    4.51894e-06

           Step           Time
       22770000    45540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41240e+03    2.60096e+04    1.75942e+04    1.60755e+03   -4.30772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12125e+03    1.51234e+05    7.95347e+05   -4.43787e+04   -5.76592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21890e+04   -4.77310e+06    9.33237e+05   -3.83986e+06   -3.74058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11849e+02   -2.01165e+02   -3.00468e+00    4.66036e-06

           Step           Time
       22775000    45550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70441e+03    2.59583e+04    1.77868e+04    1.57728e+03   -4.37110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04898e+03    1.50518e+05    7.95276e+05   -4.44916e+04   -5.76579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20789e+04   -4.77370e+06    9.38788e+05   -3.83492e+06   -3.74056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.02188e+02   -4.73619e+00    4.74340e-06

           Step           Time
       22780000    45560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71024e+03    2.65550e+04    1.77889e+04    1.61900e+03   -4.44390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08429e+03    1.50406e+05    7.94473e+05   -4.44449e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21962e+04   -4.77625e+06    9.36412e+05   -3.83984e+06   -3.74053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.01764e+02   -1.11449e+01    4.60521e-06

           Step           Time
       22785000    45570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45821e+03    2.61998e+04    1.78377e+04    1.46713e+03   -4.48764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09080e+03    1.50603e+05    7.99811e+05   -4.44408e+04   -5.77419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22750e+04   -4.77738e+06    9.35900e+05   -3.84148e+06   -3.74052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01727e+02    5.75318e+01    4.70757e-06

           Step           Time
       22790000    45580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50172e+03    2.63529e+04    1.78518e+04    1.65375e+03   -4.29563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08006e+03    1.49872e+05    7.96623e+05   -4.43056e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24393e+04   -4.77494e+06    9.39730e+05   -3.83521e+06   -3.74051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14019e+02   -2.00503e+02   -2.39183e+01    4.51146e-06

           Step           Time
       22795000    45590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78869e+03    2.59870e+04    1.76987e+04    1.59241e+03   -4.41353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13832e+03    1.49681e+05    7.93799e+05   -4.44235e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18264e+04   -4.77453e+06    9.40263e+05   -3.83427e+06   -3.74050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14197e+02   -2.01570e+02   -1.52139e+01    4.70483e-06

           Step           Time
       22800000    45600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66977e+03    2.65615e+04    1.75560e+04    1.58111e+03   -4.42757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05746e+03    1.49769e+05    7.97720e+05   -4.44394e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21049e+04   -4.77779e+06    9.39097e+05   -3.83869e+06   -3.74043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.01714e+02    2.33330e+01    4.52165e-06

           Step           Time
       22805000    45610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44329e+03    2.59954e+04    1.77717e+04    1.60953e+03   -4.37630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05758e+03    1.50557e+05    7.99924e+05   -4.44120e+04   -5.77101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21158e+04   -4.77432e+06    9.36006e+05   -3.83831e+06   -3.74046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.01466e+02    6.20202e+01    4.53772e-06

           Step           Time
       22810000    45620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80562e+03    2.64203e+04    1.78568e+04    1.63202e+03   -4.40339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19094e+03    1.50430e+05    7.99574e+05   -4.43933e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21275e+04   -4.77277e+06    9.36846e+05   -3.83592e+06   -3.74038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.01297e+02    4.79204e+01    4.58582e-06

           Step           Time
       22815000    45630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33685e+03    2.55875e+04    1.76969e+04    1.61032e+03   -4.37236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07957e+03    1.50389e+05    7.98235e+05   -4.44246e+04   -5.77502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20883e+04   -4.78079e+06    9.37614e+05   -3.84318e+06   -3.74049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.01581e+02    1.28791e+01    4.60070e-06

           Step           Time
       22820000    45640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66945e+03    2.58535e+04    1.76284e+04    1.59031e+03   -4.31778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12750e+03    1.50270e+05    7.96372e+05   -4.43082e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21145e+04   -4.77752e+06    9.33772e+05   -3.84375e+06   -3.74037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12028e+02   -2.00526e+02   -5.61167e+01    4.76057e-06

           Step           Time
       22825000    45650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34022e+03    2.61125e+04    1.76269e+04    1.62181e+03   -4.37343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01828e+03    1.50692e+05    7.94924e+05   -4.44400e+04   -5.77031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22553e+04   -4.77853e+06    9.34325e+05   -3.84420e+06   -3.74032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12213e+02   -2.01720e+02   -4.08075e+01    4.54658e-06

           Step           Time
       22830000    45660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32312e+03    2.61903e+04    1.76362e+04    1.56664e+03   -4.22399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22064e+03    1.50733e+05    7.98198e+05   -4.44023e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20627e+04   -4.77624e+06    9.34799e+05   -3.84144e+06   -3.74033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.01378e+02    5.77582e+01    4.74011e-06

           Step           Time
       22835000    45670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19922e+03    2.57787e+04    1.77030e+04    1.56305e+03   -4.50962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24852e+03    1.50607e+05    7.97520e+05   -4.44171e+04   -5.77461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19635e+04   -4.78095e+06    9.34293e+05   -3.84666e+06   -3.74030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.01512e+02   -2.84383e+01    4.45710e-06

           Step           Time
       22840000    45680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42520e+03    2.63762e+04    1.77074e+04    1.59795e+03   -4.41611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07426e+03    1.50887e+05    7.95918e+05   -4.44044e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22602e+04   -4.77694e+06    9.35653e+05   -3.84129e+06   -3.74027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01397e+02   -1.65538e+01    4.67359e-06

           Step           Time
       22845000    45690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66873e+03    2.61942e+04    1.77383e+04    1.57036e+03   -4.32480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00528e+03    1.50916e+05    7.96062e+05   -4.44137e+04   -5.76551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23866e+04   -4.77170e+06    9.35887e+05   -3.83582e+06   -3.74030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.01481e+02    1.61364e+01    4.55435e-06

           Step           Time
       22850000    45700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68230e+03    2.60288e+04    1.76997e+04    1.61360e+03   -4.28434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12508e+03    1.50351e+05    7.98707e+05   -4.44178e+04   -5.77368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22016e+04   -4.77797e+06    9.37582e+05   -3.84039e+06   -3.74027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.01519e+02    4.48334e+01    4.55232e-06

           Step           Time
       22855000    45710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42462e+03    2.61695e+04    1.78786e+04    1.56549e+03   -4.42371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04316e+03    1.50859e+05    8.00953e+05   -4.44023e+04   -5.77956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22676e+04   -4.78123e+06    9.36781e+05   -3.84445e+06   -3.74025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.01378e+02    1.87279e+00    4.47168e-06

           Step           Time
       22860000    45720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40265e+03    2.58740e+04    1.77790e+04    1.64162e+03   -4.41214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23327e+03    1.50968e+05    7.92956e+05   -4.43450e+04   -5.76360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23361e+04   -4.77317e+06    9.33027e+05   -3.84014e+06   -3.74019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11779e+02   -2.00859e+02   -3.63572e+01    4.45216e-06

           Step           Time
       22865000    45730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34691e+03    2.65384e+04    1.77702e+04    1.72073e+03   -4.40181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09762e+03    1.51125e+05    8.00055e+05   -4.44252e+04   -5.77632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21968e+04   -4.77830e+06    9.37678e+05   -3.84062e+06   -3.74021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.01586e+02    2.79006e+01    4.63029e-06

           Step           Time
       22870000    45740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30632e+03    2.59235e+04    1.76426e+04    1.58606e+03   -4.42591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07733e+03    1.50494e+05    7.97881e+05   -4.44094e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19784e+04   -4.78177e+06    9.37677e+05   -3.84409e+06   -3.74023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.01443e+02   -5.00612e+00    4.69901e-06

           Step           Time
       22875000    45750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67665e+03    2.61826e+04    1.75884e+04    1.58530e+03   -4.42238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23867e+03    1.51109e+05    7.93073e+05   -4.43904e+04   -5.76579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21529e+04   -4.77500e+06    9.38211e+05   -3.83679e+06   -3.74016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01270e+02   -1.94920e+01    4.68771e-06

           Step           Time
       22880000    45760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41330e+03    2.58578e+04    1.76967e+04    1.58310e+03   -4.30464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31787e+03    1.51135e+05    7.96197e+05   -4.44148e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24488e+04   -4.77874e+06    9.34932e+05   -3.84381e+06   -3.74016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.01491e+02    8.87683e+00    4.56135e-06

           Step           Time
       22885000    45770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52819e+03    2.57985e+04    1.76975e+04    1.57001e+03   -4.27272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20175e+03    1.51093e+05    7.92074e+05   -4.43613e+04   -5.76470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21230e+04   -4.77525e+06    9.36976e+05   -3.83827e+06   -3.74011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.01006e+02   -6.54687e+01    4.58898e-06

           Step           Time
       22890000    45780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19132e+03    2.55198e+04    1.77408e+04    1.51769e+03   -4.36742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14876e+03    1.51326e+05    7.94850e+05   -4.44066e+04   -5.77324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21931e+04   -4.78153e+06    9.34156e+05   -3.84737e+06   -3.74014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12156e+02   -2.01417e+02   -4.18399e+01    4.45674e-06

           Step           Time
       22895000    45790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48630e+03    2.55664e+04    1.80582e+04    1.64244e+03   -4.42656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17744e+03    1.51064e+05    7.97303e+05   -4.43844e+04   -5.77056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19153e+04   -4.77616e+06    9.37547e+05   -3.83861e+06   -3.74016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.01216e+02    7.47154e+00    4.60372e-06

           Step           Time
       22900000    45800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50218e+03    2.53679e+04    1.78142e+04    1.58531e+03   -4.38828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06861e+03    1.50531e+05    7.97013e+05   -4.44046e+04   -5.77476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18902e+04   -4.78178e+06    9.34473e+05   -3.84731e+06   -3.74019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.01398e+02   -3.71675e+01    4.41149e-06

           Step           Time
       22905000    45810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43616e+03    2.59239e+04    1.77089e+04    1.63099e+03   -4.39861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18933e+03    1.51096e+05    7.96286e+05   -4.44008e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21264e+04   -4.77485e+06    9.31737e+05   -3.84312e+06   -3.74006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11348e+02   -2.01365e+02   -2.11832e+01    4.46823e-06

           Step           Time
       22910000    45820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44052e+03    2.58748e+04    1.78138e+04    1.67701e+03   -4.32231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09006e+03    1.50673e+05    7.98349e+05   -4.44360e+04   -5.77391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21156e+04   -4.77863e+06    9.35309e+05   -3.84332e+06   -3.74006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.01683e+02    2.05224e+01    4.42957e-06

           Step           Time
       22915000    45830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40419e+03    2.57265e+04    1.78004e+04    1.59022e+03   -4.39005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11155e+03    1.50711e+05    7.95147e+05   -4.44251e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20950e+04   -4.77969e+06    9.35419e+05   -3.84427e+06   -3.74003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.01585e+02   -1.81786e+01    4.50572e-06

           Step           Time
       22920000    45840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46889e+03    2.56778e+04    1.78566e+04    1.72708e+03   -4.41098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03195e+03    1.50852e+05    7.95079e+05   -4.44274e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23138e+04   -4.77924e+06    9.36072e+05   -3.84317e+06   -3.74000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.01605e+02   -3.62942e+01    4.63581e-06

           Step           Time
       22925000    45850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29988e+03    2.60143e+04    1.76717e+04    1.61439e+03   -4.26107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25364e+03    1.50484e+05    7.97854e+05   -4.44735e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20904e+04   -4.77790e+06    9.35875e+05   -3.84202e+06   -3.73999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.02024e+02    5.05842e+01    4.66169e-06

           Step           Time
       22930000    45860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78114e+03    2.61309e+04    1.80262e+04    1.59654e+03   -4.48605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99381e+03    1.50397e+05    7.99454e+05   -4.44813e+04   -5.77172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22711e+04   -4.77503e+06    9.37330e+05   -3.83770e+06   -3.73997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.02095e+02    5.18436e+01    4.63107e-06

           Step           Time
       22935000    45870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70722e+03    2.61069e+04    1.77953e+04    1.51605e+03   -4.28374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97682e+03    1.50524e+05    7.96692e+05   -4.43881e+04   -5.77154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23233e+04   -4.77757e+06    9.39815e+05   -3.83775e+06   -3.73994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14047e+02   -2.01250e+02   -4.11588e+01    4.47760e-06

           Step           Time
       22940000    45880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60928e+03    2.59384e+04    1.77260e+04    1.55200e+03   -4.33443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10442e+03    1.50988e+05    7.95022e+05   -4.43981e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22990e+04   -4.77562e+06    9.37140e+05   -3.83848e+06   -3.73990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.01340e+02   -1.27619e+01    4.62481e-06

           Step           Time
       22945000    45890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31727e+03    2.60072e+04    1.78104e+04    1.62001e+03   -4.48043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10096e+03    1.52025e+05    7.97891e+05   -4.44271e+04   -5.77337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23253e+04   -4.77718e+06    9.36883e+05   -3.84030e+06   -3.73988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01603e+02    1.57097e+01    4.61224e-06

Writing checkpoint, step 22949800 at Mon Mar 25 08:36:56 2024


           Step           Time
       22950000    45900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40893e+03    2.63940e+04    1.76167e+04    1.57057e+03   -4.31893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01204e+03    1.51108e+05    7.98493e+05   -4.44172e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20444e+04   -4.77411e+06    9.36396e+05   -3.83772e+06   -3.73985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.01513e+02    5.95027e+01    4.59023e-06

           Step           Time
       22955000    45910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89595e+03    2.62098e+04    1.78600e+04    1.59482e+03   -4.36415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99134e+03    1.51099e+05    7.94776e+05   -4.44193e+04   -5.76639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21515e+04   -4.77359e+06    9.39441e+05   -3.83415e+06   -3.73984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.01532e+02   -3.60813e+01    4.60201e-06

           Step           Time
       22960000    45920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43467e+03    2.56687e+04    1.78145e+04    1.47044e+03   -4.41057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06800e+03    1.50982e+05    7.98566e+05   -4.44193e+04   -5.77535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21415e+04   -4.78003e+06    9.34586e+05   -3.84545e+06   -3.73987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.01532e+02   -7.59514e+00    4.56555e-06

           Step           Time
       22965000    45930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36491e+03    2.62869e+04    1.76866e+04    1.67097e+03   -4.38104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10848e+03    1.51167e+05    7.94680e+05   -4.44188e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21567e+04   -4.77864e+06    9.36047e+05   -3.84260e+06   -3.73981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.01527e+02   -2.49296e+01    4.55859e-06

           Step           Time
       22970000    45940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35289e+03    2.60622e+04    1.75216e+04    1.59638e+03   -4.38381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16133e+03    1.51839e+05    7.98113e+05   -4.43578e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21427e+04   -4.77472e+06    9.36306e+05   -3.83842e+06   -3.73978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.00975e+02    6.06303e+00    4.73572e-06

           Step           Time
       22975000    45950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45895e+03    2.56064e+04    1.76892e+04    1.57323e+03   -4.36003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10198e+03    1.50790e+05    7.92827e+05   -4.43570e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21450e+04   -4.77828e+06    9.34335e+05   -3.84395e+06   -3.73978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.00968e+02   -9.13941e+01    4.56745e-06

           Step           Time
       22980000    45960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34303e+03    2.59856e+04    1.75809e+04    1.52496e+03   -4.35933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17703e+03    1.50909e+05    7.97212e+05   -4.43379e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22177e+04   -4.77647e+06    9.35006e+05   -3.84146e+06   -3.73976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.00795e+02   -1.91432e+01    4.64191e-06

           Step           Time
       22985000    45970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32371e+03    2.61627e+04    1.77887e+04    1.52284e+03   -4.42652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97737e+03    1.51333e+05    7.98080e+05   -4.44309e+04   -5.76842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21533e+04   -4.77294e+06    9.38110e+05   -3.83483e+06   -3.73978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.01638e+02    5.56223e+01    4.60108e-06

           Step           Time
       22990000    45980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52410e+03    2.63282e+04    1.75902e+04    1.60085e+03   -4.40866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05783e+03    1.50577e+05    7.98328e+05   -4.43839e+04   -5.77459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19518e+04   -4.77942e+06    9.34653e+05   -3.84477e+06   -3.73970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.01211e+02    1.81587e+01    4.62993e-06

           Step           Time
       22995000    45990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70621e+03    2.61412e+04    1.76059e+04    1.57544e+03   -4.30060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06664e+03    1.50489e+05    7.89845e+05   -4.43190e+04   -5.75997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21806e+04   -4.77298e+06    9.36250e+05   -3.83673e+06   -3.73975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.00624e+02   -1.02551e+02    4.54665e-06

           Step           Time
       23000000    46000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34952e+03    2.60329e+04    1.76669e+04    1.60061e+03   -4.36802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93076e+03    1.50957e+05    7.97790e+05   -4.44007e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23413e+04   -4.77835e+06    9.38178e+05   -3.84017e+06   -3.73967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.01363e+02   -7.38184e+00    4.58525e-06

           Step           Time
       23005000    46010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65293e+03    2.56758e+04    1.77094e+04    1.67243e+03   -4.51121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97433e+03    1.51221e+05    7.97984e+05   -4.45210e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20871e+04   -4.77883e+06    9.36436e+05   -3.84240e+06   -3.73966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.02455e+02    5.61166e+01    4.54648e-06

           Step           Time
       23010000    46020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26285e+03    2.58249e+04    1.75579e+04    1.53446e+03   -4.37512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08722e+03    1.51130e+05    7.99117e+05   -4.43879e+04   -5.77657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21143e+04   -4.78071e+06    9.34884e+05   -3.84583e+06   -3.73965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.01247e+02    1.56884e+01    4.68549e-06

           Step           Time
       23015000    46030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55152e+03    2.62025e+04    1.76064e+04    1.57578e+03   -4.47130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97567e+03    1.50812e+05    7.96343e+05   -4.44106e+04   -5.77046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20316e+04   -4.77724e+06    9.37650e+05   -3.83959e+06   -3.73961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.01453e+02   -5.39102e+00    4.59751e-06

           Step           Time
       23020000    46040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68522e+03    2.61587e+04    1.78175e+04    1.59411e+03   -4.42450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97023e+03    1.50896e+05    7.99031e+05   -4.44126e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24320e+04   -4.77547e+06    9.37220e+05   -3.83825e+06   -3.73957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.01471e+02    5.37213e+01    4.58767e-06

           Step           Time
       23025000    46050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25175e+03    2.60302e+04    1.76004e+04    1.57938e+03   -4.40492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16315e+03    1.51067e+05    7.95544e+05   -4.44347e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22257e+04   -4.77846e+06    9.37963e+05   -3.84049e+06   -3.73952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.01672e+02   -2.80020e+00    4.45497e-06

           Step           Time
       23030000    46060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42669e+03    2.59017e+04    1.76788e+04    1.59405e+03   -4.37943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15267e+03    1.50983e+05    7.97415e+05   -4.44520e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21861e+04   -4.77515e+06    9.36271e+05   -3.83888e+06   -3.73952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.01829e+02    7.55301e+01    4.47149e-06

           Step           Time
       23035000    46070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34660e+03    2.64364e+04    1.77396e+04    1.70239e+03   -4.31525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05519e+03    1.51093e+05    7.97767e+05   -4.44946e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21727e+04   -4.77876e+06    9.35241e+05   -3.84352e+06   -3.73946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.02216e+02    5.81255e+01    4.56821e-06

           Step           Time
       23040000    46080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21694e+03    2.63401e+04    1.76093e+04    1.56936e+03   -4.37449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08814e+03    1.51230e+05    7.96308e+05   -4.43796e+04   -5.77531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20845e+04   -4.78162e+06    9.39795e+05   -3.84183e+06   -3.73944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.01172e+02   -1.69137e+01    4.60593e-06

           Step           Time
       23045000    46090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35125e+03    2.60951e+04    1.78287e+04    1.68272e+03   -4.42870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10756e+03    1.50412e+05    7.94452e+05   -4.43384e+04   -5.76459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23595e+04   -4.77306e+06    9.36748e+05   -3.83632e+06   -3.73946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.00800e+02   -3.81987e+01    4.45241e-06

           Step           Time
       23050000    46100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41228e+03    2.60966e+04    1.77338e+04    1.64530e+03   -4.40254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22019e+03    1.50601e+05    7.94597e+05   -4.44518e+04   -5.76918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23381e+04   -4.77739e+06    9.36725e+05   -3.84066e+06   -3.73942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.01827e+02    8.37303e+00    4.59161e-06

           Step           Time
       23055000    46110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82853e+03    2.56822e+04    1.74931e+04    1.61867e+03   -4.35888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03525e+03    1.50888e+05    7.99390e+05   -4.43963e+04   -5.77428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19475e+04   -4.77815e+06    9.36304e+05   -3.84184e+06   -3.73943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01324e+02    4.00867e+00    4.45163e-06

           Step           Time
       23060000    46120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55945e+03    2.58560e+04    1.75048e+04    1.60504e+03   -4.31795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05505e+03    1.50702e+05    7.98599e+05   -4.44220e+04   -5.77363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21988e+04   -4.77829e+06    9.36714e+05   -3.84158e+06   -3.73940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.01557e+02    1.92480e+01    4.63231e-06

           Step           Time
       23065000    46130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63029e+03    2.61790e+04    1.77966e+04    1.66706e+03   -4.32760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91253e+03    1.50646e+05    7.94995e+05   -4.44130e+04   -5.76639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22739e+04   -4.77403e+06    9.36287e+05   -3.83774e+06   -3.73933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.01475e+02   -3.75172e+01    4.42272e-06

           Step           Time
       23070000    46140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63838e+03    2.59247e+04    1.77635e+04    1.58500e+03   -4.34049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20769e+03    1.50961e+05    7.97041e+05   -4.44459e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23178e+04   -4.77446e+06    9.33578e+05   -3.84088e+06   -3.73925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.01773e+02    5.77306e+01    4.56188e-06

           Step           Time
       23075000    46150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15596e+03    2.62198e+04    1.75503e+04    1.57562e+03   -4.38094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22990e+03    1.51304e+05    7.96018e+05   -4.44139e+04   -5.76794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19552e+04   -4.77472e+06    9.37966e+05   -3.83676e+06   -3.73926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.01483e+02    3.87686e+01    4.62029e-06

           Step           Time
       23080000    46160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23319e+03    2.61988e+04    1.76217e+04    1.59357e+03   -4.39509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10720e+03    1.50949e+05    7.98612e+05   -4.44591e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21032e+04   -4.77873e+06    9.36694e+05   -3.84203e+06   -3.73926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.01893e+02    4.33645e+01    4.60854e-06

           Step           Time
       23085000    46170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30153e+03    2.65185e+04    1.78327e+04    1.56906e+03   -4.31954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20826e+03    1.50703e+05    7.97848e+05   -4.44934e+04   -5.77338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20709e+04   -4.77814e+06    9.37860e+05   -3.84028e+06   -3.73921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.02204e+02    6.12304e+01    4.63942e-06

           Step           Time
       23090000    46180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65550e+03    2.61692e+04    1.78621e+04    1.68916e+03   -4.46091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15490e+03    1.51479e+05    7.93176e+05   -4.44011e+04   -5.76581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23488e+04   -4.77414e+06    9.36646e+05   -3.83749e+06   -3.73919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.01368e+02   -3.17052e+01    4.49449e-06

           Step           Time
       23095000    46190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32889e+03    2.61542e+04    1.76747e+04    1.50188e+03   -4.33038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38020e+03    1.50792e+05    7.97570e+05   -4.44097e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21700e+04   -4.77693e+06    9.35376e+05   -3.84155e+06   -3.73918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.01445e+02    1.78913e+01    4.55008e-06

           Step           Time
       23100000    46200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43872e+03    2.61377e+04    1.78719e+04    1.56220e+03   -4.39011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23425e+03    1.51281e+05    7.93262e+05   -4.43766e+04   -5.76445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22569e+04   -4.77318e+06    9.38540e+05   -3.83464e+06   -3.73915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.01145e+02   -5.94919e+00    4.53006e-06

           Step           Time
       23105000    46210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59681e+03    2.59590e+04    1.77321e+04    1.47924e+03   -4.43596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06463e+03    1.51228e+05    7.94180e+05   -4.43674e+04   -5.76477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26810e+04   -4.77265e+06    9.36222e+05   -3.83643e+06   -3.73912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.01062e+02   -9.07419e+00    4.51770e-06

           Step           Time
       23110000    46220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26282e+03    2.59208e+04    1.78452e+04    1.57369e+03   -4.36127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09697e+03    1.51169e+05    7.94451e+05   -4.44178e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21599e+04   -4.77800e+06    9.34230e+05   -3.84377e+06   -3.73908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12181e+02   -2.01518e+02   -4.73618e+01    4.63550e-06

           Step           Time
       23115000    46230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53973e+03    2.57326e+04    1.75012e+04    1.59705e+03   -4.48369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14975e+03    1.51735e+05    7.96665e+05   -4.43580e+04   -5.77251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23608e+04   -4.77807e+06    9.38760e+05   -3.83931e+06   -3.73908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.00977e+02   -2.84318e+01    4.60997e-06

           Step           Time
       23120000    46240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75882e+03    2.60930e+04    1.78236e+04    1.51923e+03   -4.47400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09623e+03    1.51178e+05    7.97539e+05   -4.44542e+04   -5.77150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22827e+04   -4.77614e+06    9.36790e+05   -3.83935e+06   -3.73900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.01848e+02    2.91308e+01    4.51001e-06

           Step           Time
       23125000    46250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47392e+03    2.61280e+04    1.76267e+04    1.65331e+03   -4.48079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96195e+03    1.50741e+05    7.97835e+05   -4.44108e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26808e+04   -4.77677e+06    9.39116e+05   -3.83766e+06   -3.73904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.01455e+02   -2.51700e+00    4.66536e-06

           Step           Time
       23130000    46260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60641e+03    2.57473e+04    1.78516e+04    1.50232e+03   -4.49919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09482e+03    1.50781e+05    7.94240e+05   -4.43253e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24514e+04   -4.77522e+06    9.36604e+05   -3.83862e+06   -3.73902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.00681e+02   -4.42563e+01    4.75999e-06

           Step           Time
       23135000    46270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40642e+03    2.60920e+04    1.78332e+04    1.66005e+03   -4.44668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97132e+03    1.51238e+05    7.94949e+05   -4.43819e+04   -5.76637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23380e+04   -4.77371e+06    9.35450e+05   -3.83826e+06   -3.73897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.01194e+02   -3.62932e+01    4.60694e-06

           Step           Time
       23140000    46280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58384e+03    2.59211e+04    1.77338e+04    1.75311e+03   -4.36970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09165e+03    1.51239e+05    7.96508e+05   -4.44008e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22066e+04   -4.77480e+06    9.39911e+05   -3.83489e+06   -3.73901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14079e+02   -2.01364e+02    3.30870e+01    4.78017e-06

           Step           Time
       23145000    46290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45724e+03    2.57734e+04    1.77299e+04    1.72544e+03   -4.36421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10982e+03    1.51324e+05    7.97975e+05   -4.44138e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21195e+04   -4.77650e+06    9.37416e+05   -3.83909e+06   -3.73892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.01482e+02    5.12964e+00    4.62866e-06

Writing checkpoint, step 23149000 at Mon Mar 25 08:51:56 2024


           Step           Time
       23150000    46300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60666e+03    2.61690e+04    1.78811e+04    1.67974e+03   -4.43558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01036e+03    1.50601e+05    7.95261e+05   -4.44016e+04   -5.77180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21010e+04   -4.77932e+06    9.35906e+05   -3.84342e+06   -3.73896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.01372e+02   -5.43936e+01    4.50552e-06

           Step           Time
       23155000    46310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51800e+03    2.60160e+04    1.77099e+04    1.53647e+03   -4.39664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12722e+03    1.51020e+05    7.95308e+05   -4.43914e+04   -5.76536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21858e+04   -4.77273e+06    9.41336e+05   -3.83139e+06   -3.73897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14555e+02   -2.01280e+02    3.22783e+01    4.48988e-06

           Step           Time
       23160000    46320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27063e+03    2.56474e+04    1.78551e+04    1.55147e+03   -4.42556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16888e+03    1.51776e+05    7.91701e+05   -4.43876e+04   -5.76648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20459e+04   -4.77728e+06    9.36473e+05   -3.84081e+06   -3.73897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01244e+02   -6.12645e+01    4.55368e-06

           Step           Time
       23165000    46330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43629e+03    2.59927e+04    1.79299e+04    1.67767e+03   -4.35786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07606e+03    1.51400e+05    7.95186e+05   -4.44253e+04   -5.76780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21053e+04   -4.77478e+06    9.34880e+05   -3.83990e+06   -3.73890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.01586e+02    6.96677e+00    4.52495e-06

           Step           Time
       23170000    46340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58214e+03    2.58436e+04    1.79255e+04    1.69010e+03   -4.32192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07334e+03    1.50856e+05    7.98635e+05   -4.44246e+04   -5.77266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25432e+04   -4.77626e+06    9.35812e+05   -3.84045e+06   -3.73888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.01581e+02    3.34571e+01    4.58099e-06

           Step           Time
       23175000    46350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51075e+03    2.59367e+04    1.79885e+04    1.58726e+03   -4.52572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98314e+03    1.50719e+05    7.99216e+05   -4.43757e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22658e+04   -4.77677e+06    9.34716e+05   -3.84206e+06   -3.73886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.01138e+02    3.28899e+01    4.52632e-06

           Step           Time
       23180000    46360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33593e+03    2.63072e+04    1.77194e+04    1.60297e+03   -4.31484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07688e+03    1.51100e+05    7.98001e+05   -4.44587e+04   -5.77285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18793e+04   -4.77760e+06    9.39382e+05   -3.83822e+06   -3.73881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.01889e+02    2.71508e+01    4.65062e-06

           Step           Time
       23185000    46370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56461e+03    2.61692e+04    1.76196e+04    1.63356e+03   -4.44345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99830e+03    1.50939e+05    7.95140e+05   -4.43818e+04   -5.76807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24994e+04   -4.77534e+06    9.38113e+05   -3.83722e+06   -3.73882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.01192e+02   -3.75349e+01    4.70792e-06

           Step           Time
       23190000    46380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30395e+03    2.56765e+04    1.77379e+04    1.52928e+03   -4.42033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30459e+03    1.51827e+05    7.96203e+05   -4.44029e+04   -5.77249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21297e+04   -4.77860e+06    9.35887e+05   -3.84272e+06   -3.73876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.01384e+02    1.75357e+01    4.75087e-06

           Step           Time
       23195000    46390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38495e+03    2.62191e+04    1.77581e+04    1.66892e+03   -4.55195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07384e+03    1.51316e+05    7.94323e+05   -4.43532e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22734e+04   -4.77673e+06    9.38401e+05   -3.83833e+06   -3.73876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13575e+02   -2.00933e+02   -6.49907e+01    4.76911e-06

           Step           Time
       23200000    46400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54540e+03    2.64523e+04    1.76081e+04    1.58917e+03   -4.32924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07361e+03    1.50961e+05    7.95421e+05   -4.43702e+04   -5.76873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24231e+04   -4.77535e+06    9.36017e+05   -3.83933e+06   -3.73876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.01087e+02   -2.10843e+01    4.62881e-06

           Step           Time
       23205000    46410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47569e+03    2.59247e+04    1.78525e+04    1.54591e+03   -4.37379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11224e+03    1.51683e+05    7.94574e+05   -4.43214e+04   -5.76662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20612e+04   -4.77408e+06    9.37278e+05   -3.83681e+06   -3.73876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.00646e+02   -3.35356e+01    4.80109e-06

           Step           Time
       23210000    46420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65683e+03    2.58684e+04    1.78029e+04    1.55794e+03   -4.45995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00041e+03    1.51255e+05    7.96140e+05   -4.44074e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22415e+04   -4.77420e+06    9.35933e+05   -3.83827e+06   -3.73874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.01424e+02    1.48768e+01    4.68434e-06

           Step           Time
       23215000    46430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32475e+03    2.58785e+04    1.79720e+04    1.56885e+03   -4.36931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05550e+03    1.51114e+05    7.96529e+05   -4.43963e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18224e+04   -4.77631e+06    9.36200e+05   -3.84011e+06   -3.73870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.01324e+02    1.39190e+01    4.55488e-06

           Step           Time
       23220000    46440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22795e+03    2.61922e+04    1.77239e+04    1.52145e+03   -4.32616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20839e+03    1.50803e+05    7.96828e+05   -4.43943e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24170e+04   -4.77262e+06    9.36110e+05   -3.83651e+06   -3.73868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.01306e+02    2.35714e+01    4.63105e-06

           Step           Time
       23225000    46450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42882e+03    2.61259e+04    1.76961e+04    1.53017e+03   -4.22291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10706e+03    1.50649e+05    7.96014e+05   -4.44943e+04   -5.77166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22311e+04   -4.77859e+06    9.37247e+05   -3.84135e+06   -3.73865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.02212e+02   -1.45194e+01    4.57908e-06

           Step           Time
       23230000    46460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26434e+03    2.59911e+04    1.79407e+04    1.74525e+03   -4.43337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03051e+03    1.50947e+05    7.97185e+05   -4.43889e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21318e+04   -4.77624e+06    9.35575e+05   -3.84066e+06   -3.73866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.01257e+02   -9.58221e-01    4.65143e-06

           Step           Time
       23235000    46470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69878e+03    2.62120e+04    1.77737e+04    1.71137e+03   -4.50283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09245e+03    1.50983e+05    7.98446e+05   -4.43275e+04   -5.76944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21788e+04   -4.77318e+06    9.36305e+05   -3.83687e+06   -3.73856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.00701e+02    6.82655e+00    4.64386e-06

           Step           Time
       23240000    46480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45542e+03    2.60989e+04    1.76342e+04    1.58133e+03   -4.30380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97298e+03    1.51487e+05    7.98630e+05   -4.43917e+04   -5.77173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23641e+04   -4.77520e+06    9.39073e+05   -3.83613e+06   -3.73859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.01282e+02    2.43799e+01    4.82242e-06

           Step           Time
       23245000    46490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47166e+03    2.59153e+04    1.76858e+04    1.64441e+03   -4.47566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05251e+03    1.51020e+05    7.96138e+05   -4.44730e+04   -5.77386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23325e+04   -4.78055e+06    9.35028e+05   -3.84552e+06   -3.73859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.02020e+02   -2.25263e+01    4.63247e-06

           Step           Time
       23250000    46500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30965e+03    2.59632e+04    1.77843e+04    1.54267e+03   -4.47475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23544e+03    1.51157e+05    7.96639e+05   -4.43910e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23675e+04   -4.77713e+06    9.38252e+05   -3.83888e+06   -3.73857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.01276e+02    2.59625e+01    4.69669e-06

           Step           Time
       23255000    46510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65742e+03    2.61835e+04    1.77546e+04    1.62733e+03   -4.36690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19340e+03    1.50894e+05    7.96259e+05   -4.44379e+04   -5.76594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22881e+04   -4.77189e+06    9.36939e+05   -3.83495e+06   -3.73854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.01701e+02    4.31022e+01    4.57793e-06

           Step           Time
       23260000    46520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47004e+03    2.63018e+04    1.79467e+04    1.59471e+03   -4.31256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25388e+03    1.51177e+05    7.96608e+05   -4.43849e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19273e+04   -4.77206e+06    9.37081e+05   -3.83498e+06   -3.73851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01221e+02    3.52797e+01    4.61460e-06

           Step           Time
       23265000    46530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53801e+03    2.55741e+04    1.77055e+04    1.64127e+03   -4.33341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16443e+03    1.51183e+05    8.01140e+05   -4.44201e+04   -5.77722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21445e+04   -4.77888e+06    9.35943e+05   -3.84294e+06   -3.73843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.01539e+02    7.93420e+01    4.39917e-06

           Step           Time
       23270000    46540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44808e+03    2.59697e+04    1.78451e+04    1.60240e+03   -4.26532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10851e+03    1.50980e+05    7.95413e+05   -4.43762e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24541e+04   -4.77506e+06    9.36584e+05   -3.83848e+06   -3.73845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.01141e+02   -3.71997e+01    4.59643e-06

           Step           Time
       23275000    46550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31564e+03    2.59871e+04    1.80133e+04    1.55940e+03   -4.42051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09683e+03    1.50925e+05    7.92056e+05   -4.43445e+04   -5.76319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77384e+06    9.35849e+05   -3.83799e+06   -3.73847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.00855e+02   -5.16227e+01    4.60629e-06

           Step           Time
       23280000    46560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70370e+03    2.55172e+04    1.78259e+04    1.59236e+03   -4.37388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08198e+03    1.50902e+05    7.97787e+05   -4.44370e+04   -5.77642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19376e+04   -4.78189e+06    9.36304e+05   -3.84558e+06   -3.73834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01692e+02   -3.12465e+00    4.59245e-06

           Step           Time
       23285000    46570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40039e+03    2.62914e+04    1.77634e+04    1.58965e+03   -4.33327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18366e+03    1.50653e+05    7.93834e+05   -4.43818e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21723e+04   -4.77765e+06    9.36954e+05   -3.84070e+06   -3.73833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.01193e+02   -4.46712e+01    4.64880e-06

           Step           Time
       23290000    46580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52646e+03    2.61229e+04    1.76507e+04    1.55816e+03   -4.37278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16149e+03    1.50834e+05    7.95738e+05   -4.44366e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21508e+04   -4.77900e+06    9.37684e+05   -3.84131e+06   -3.73835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.01689e+02   -1.01929e+01    4.60443e-06

           Step           Time
       23295000    46590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70153e+03    2.64300e+04    1.78565e+04    1.63633e+03   -4.38567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00758e+03    1.51227e+05    7.97028e+05   -4.43442e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21457e+04   -4.77267e+06    9.40910e+05   -3.83176e+06   -3.73840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14413e+02   -2.00852e+02   -1.20071e-01    4.60611e-06

           Step           Time
       23300000    46600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34270e+03    2.61069e+04    1.78585e+04    1.58133e+03   -4.40271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22419e+03    1.51209e+05    7.97623e+05   -4.43861e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21649e+04   -4.77657e+06    9.36868e+05   -3.83970e+06   -3.73829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.01231e+02    7.09695e+01    4.48611e-06

           Step           Time
       23305000    46610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43686e+03    2.57511e+04    1.77812e+04    1.58394e+03   -4.30507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15481e+03    1.50761e+05    7.99506e+05   -4.44300e+04   -5.77758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22835e+04   -4.78105e+06    9.34881e+05   -3.84617e+06   -3.73825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.01630e+02    3.12573e+01    4.60666e-06

           Step           Time
       23310000    46620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35124e+03    2.59583e+04    1.78075e+04    1.68813e+03   -4.31527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12573e+03    1.50885e+05    7.98508e+05   -4.43873e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20509e+04   -4.77502e+06    9.39288e+05   -3.83573e+06   -3.73828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.01243e+02    3.92156e+01    4.68040e-06

           Step           Time
       23315000    46630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44740e+03    2.63054e+04    1.76935e+04    1.53816e+03   -4.32449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24197e+03    1.50599e+05    7.97172e+05   -4.43991e+04   -5.77379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19382e+04   -4.77958e+06    9.37748e+05   -3.84183e+06   -3.73825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.01349e+02   -5.90515e-03    4.50831e-06

           Step           Time
       23320000    46640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62326e+03    2.55809e+04    1.76158e+04    1.59226e+03   -4.35492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05048e+03    1.50935e+05    7.96877e+05   -4.43858e+04   -5.77538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23040e+04   -4.78155e+06    9.34988e+05   -3.84656e+06   -3.73825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.01228e+02   -5.38154e+01    4.31515e-06

           Step           Time
       23325000    46650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67866e+03    2.61877e+04    1.79018e+04    1.61598e+03   -4.36380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07235e+03    1.51266e+05    7.96740e+05   -4.44226e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22869e+04   -4.77537e+06    9.39617e+05   -3.83575e+06   -3.73826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13981e+02   -2.01562e+02    1.17429e+01    4.39476e-06

           Step           Time
       23330000    46660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47793e+03    2.60680e+04    1.75636e+04    1.59422e+03   -4.39897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04956e+03    1.50995e+05    7.98448e+05   -4.44168e+04   -5.77352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77796e+06    9.37170e+05   -3.84079e+06   -3.73822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.01509e+02   -2.28639e+01    4.49957e-06

           Step           Time
       23335000    46670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44884e+03    2.59483e+04    1.76413e+04    1.66351e+03   -4.29525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05831e+03    1.51581e+05    7.95619e+05   -4.44032e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21578e+04   -4.77577e+06    9.38138e+05   -3.83763e+06   -3.73824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.01386e+02   -1.30943e+01    4.51669e-06

           Step           Time
       23340000    46680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33822e+03    2.64627e+04    1.78772e+04    1.62434e+03   -4.40559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15295e+03    1.51416e+05    7.96224e+05   -4.43884e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21717e+04   -4.77519e+06    9.39330e+05   -3.83586e+06   -3.73821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.01252e+02    1.84682e+01    4.55847e-06

           Step           Time
       23345000    46690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18659e+03    2.55946e+04    1.76438e+04    1.65788e+03   -4.33074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14339e+03    1.51447e+05    7.99366e+05   -4.44659e+04   -5.77606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17992e+04   -4.78002e+06    9.35806e+05   -3.84422e+06   -3.73819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.01955e+02    4.42800e+01    4.49871e-06

           Step           Time
       23350000    46700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58220e+03    2.59241e+04    1.77530e+04    1.62535e+03   -4.29206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09881e+03    1.51035e+05    7.96377e+05   -4.43597e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21027e+04   -4.77573e+06    9.35885e+05   -3.83985e+06   -3.73816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.00993e+02   -3.15624e+01    4.52265e-06

Writing checkpoint, step 23353400 at Mon Mar 25 09:06:56 2024


           Step           Time
       23355000    46710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12945e+03    2.55863e+04    1.79495e+04    1.60759e+03   -4.50202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04851e+03    1.51197e+05    8.00120e+05   -4.44572e+04   -5.77878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19281e+04   -4.78217e+06    9.36452e+05   -3.84572e+06   -3.73812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01875e+02    3.17704e+01    4.62059e-06

           Step           Time
       23360000    46720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67247e+03    2.60803e+04    1.76863e+04    1.65161e+03   -4.32045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12188e+03    1.50957e+05    7.93447e+05   -4.44286e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20670e+04   -4.77747e+06    9.38360e+05   -3.83911e+06   -3.73803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.01616e+02   -3.34676e+01    4.65648e-06

           Step           Time
       23365000    46730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35126e+03    2.58984e+04    1.77368e+04    1.66568e+03   -4.43661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13198e+03    1.50970e+05    7.92542e+05   -4.43739e+04   -5.76451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22694e+04   -4.77475e+06    9.38788e+05   -3.83597e+06   -3.73808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.01121e+02   -3.24252e+01    4.46580e-06

           Step           Time
       23370000    46740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46744e+03    2.60389e+04    1.75791e+04    1.55413e+03   -4.38257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01312e+03    1.50877e+05    7.96331e+05   -4.43070e+04   -5.77018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23557e+04   -4.77666e+06    9.35214e+05   -3.84144e+06   -3.73802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.00516e+02   -5.06525e+01    4.55109e-06

           Step           Time
       23375000    46750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43886e+03    2.58163e+04    1.76955e+04    1.59479e+03   -4.29117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09590e+03    1.51165e+05    8.02964e+05   -4.44264e+04   -5.77951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23661e+04   -4.77909e+06    9.35416e+05   -3.84368e+06   -3.73794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.01596e+02    7.59804e+01    4.57449e-06

           Step           Time
       23380000    46760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45031e+03    2.65654e+04    1.78628e+04    1.59008e+03   -4.43248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05669e+03    1.50680e+05    7.95860e+05   -4.43947e+04   -5.76463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22429e+04   -4.77115e+06    9.35224e+05   -3.83593e+06   -3.73796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.01309e+02    1.36426e+01    4.54870e-06

           Step           Time
       23385000    46770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39042e+03    2.56980e+04    1.76165e+04    1.59900e+03   -4.31476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24639e+03    1.51077e+05    7.97682e+05   -4.43845e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23290e+04   -4.77884e+06    9.35900e+05   -3.84294e+06   -3.73793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01217e+02   -5.40100e+00    4.53820e-06

           Step           Time
       23390000    46780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27146e+03    2.58604e+04    1.77535e+04    1.55728e+03   -4.19769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03029e+03    1.51329e+05    7.94551e+05   -4.44523e+04   -5.77185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20475e+04   -4.78010e+06    9.35883e+05   -3.84422e+06   -3.73791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.01832e+02   -2.45053e+01    4.46101e-06

           Step           Time
       23395000    46790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24926e+03    2.60954e+04    1.78412e+04    1.62025e+03   -4.31064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27578e+03    1.50705e+05    7.99236e+05   -4.44402e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23556e+04   -4.77409e+06    9.37307e+05   -3.83679e+06   -3.73795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.01722e+02    7.83891e+01    4.65810e-06

           Step           Time
       23400000    46800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42478e+03    2.62954e+04    1.77478e+04    1.63088e+03   -4.36386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13834e+03    1.50946e+05    7.94015e+05   -4.43306e+04   -5.76533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20272e+04   -4.77380e+06    9.36124e+05   -3.83768e+06   -3.73784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.00729e+02   -4.60408e+01    4.49441e-06

           Step           Time
       23405000    46810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52440e+03    2.62074e+04    1.77907e+04    1.62436e+03   -4.29794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23588e+03    1.51199e+05    7.96703e+05   -4.43544e+04   -5.77286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19862e+04   -4.77825e+06    9.36381e+05   -3.84187e+06   -3.73784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.00945e+02    3.86099e+00    4.39290e-06

           Step           Time
       23410000    46820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47931e+03    2.61302e+04    1.78442e+04    1.60858e+03   -4.38164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24765e+03    1.50344e+05    7.99994e+05   -4.44315e+04   -5.77936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22007e+04   -4.78232e+06    9.39025e+05   -3.84330e+06   -3.73782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.01643e+02    3.13032e+01    4.45935e-06

           Step           Time
       23415000    46830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59525e+03    2.58226e+04    1.78108e+04    1.59326e+03   -4.47798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10067e+03    1.50827e+05    7.94819e+05   -4.44038e+04   -5.76562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21666e+04   -4.77377e+06    9.34531e+05   -3.83923e+06   -3.73785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.01391e+02   -1.73415e+01    4.58717e-06

           Step           Time
       23420000    46840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34572e+03    2.53818e+04    1.78242e+04    1.68444e+03   -4.37851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21848e+03    1.51502e+05    7.97501e+05   -4.44809e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19474e+04   -4.77972e+06    9.37743e+05   -3.84197e+06   -3.73781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.02091e+02    4.99789e+01    4.58257e-06

           Step           Time
       23425000    46850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57084e+03    2.57775e+04    1.74432e+04    1.54718e+03   -4.22939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15691e+03    1.51409e+05    7.93919e+05   -4.43326e+04   -5.76158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27066e+04   -4.76961e+06    9.34561e+05   -3.83505e+06   -3.73783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.00747e+02    5.06284e+00    4.46266e-06

           Step           Time
       23430000    46860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34974e+03    2.57654e+04    1.78513e+04    1.59766e+03   -4.24556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13084e+03    1.51215e+05    7.93962e+05   -4.43787e+04   -5.76953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21850e+04   -4.77810e+06    9.35029e+05   -3.84307e+06   -3.73782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.01164e+02   -8.91270e+01    4.60411e-06

           Step           Time
       23435000    46870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44927e+03    2.57515e+04    1.79099e+04    1.66692e+03   -4.38294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14299e+03    1.51295e+05    7.97169e+05   -4.43546e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25334e+04   -4.77671e+06    9.36939e+05   -3.83977e+06   -3.73774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.00946e+02   -9.03769e+00    4.57114e-06

           Step           Time
       23440000    46880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34768e+03    2.56342e+04    1.80393e+04    1.63958e+03   -4.47186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06508e+03    1.51378e+05    7.93758e+05   -4.44041e+04   -5.76693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21429e+04   -4.77580e+06    9.33850e+05   -3.84195e+06   -3.73774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.01394e+02   -4.57107e+01    4.50873e-06

           Step           Time
       23445000    46890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15693e+03    2.61244e+04    1.78746e+04    1.68391e+03   -4.33790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98212e+03    1.51756e+05    7.97588e+05   -4.44164e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22929e+04   -4.77754e+06    9.35094e+05   -3.84245e+06   -3.73772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.01506e+02    1.10931e+01    4.54345e-06

           Step           Time
       23450000    46900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44968e+03    2.58014e+04    1.78582e+04    1.61065e+03   -4.32458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11838e+03    1.51461e+05    7.98934e+05   -4.43996e+04   -5.77531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20379e+04   -4.77876e+06    9.38471e+05   -3.84029e+06   -3.73774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.01353e+02    2.05507e+01    4.37775e-06

           Step           Time
       23455000    46910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69049e+03    2.63451e+04    1.76955e+04    1.60521e+03   -4.35889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06330e+03    1.51490e+05    7.94239e+05   -4.44074e+04   -5.76689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18625e+04   -4.77467e+06    9.37499e+05   -3.83717e+06   -3.73771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.01425e+02   -2.00866e+01    4.59886e-06

           Step           Time
       23460000    46920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53296e+03    2.60449e+04    1.79416e+04    1.62249e+03   -4.43249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05777e+03    1.50697e+05    7.97086e+05   -4.43758e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24802e+04   -4.77549e+06    9.35725e+05   -3.83977e+06   -3.73766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01138e+02   -2.01958e+01    4.48011e-06

           Step           Time
       23465000    46930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30411e+03    2.57116e+04    1.76830e+04    1.60960e+03   -4.34649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31399e+03    1.50776e+05    7.99408e+05   -4.43370e+04   -5.77570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19931e+04   -4.77958e+06    9.38492e+05   -3.84109e+06   -3.73771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.00787e+02    2.27158e+01    4.56483e-06

           Step           Time
       23470000    46940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35157e+03    2.65780e+04    1.76463e+04    1.57352e+03   -4.31664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08475e+03    1.51148e+05    7.92688e+05   -4.44625e+04   -5.76531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19764e+04   -4.77505e+06    9.40205e+05   -3.83484e+06   -3.73763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.01924e+02   -6.45857e+00    4.62872e-06

           Step           Time
       23475000    46950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67429e+03    2.61831e+04    1.77919e+04    1.60381e+03   -4.50469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93492e+03    1.50891e+05    7.95802e+05   -4.43705e+04   -5.77170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20249e+04   -4.77867e+06    9.37022e+05   -3.84164e+06   -3.73767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.01090e+02   -4.65687e+01    4.58632e-06

           Step           Time
       23480000    46960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29523e+03    2.60060e+04    1.77495e+04    1.59182e+03   -4.35646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08161e+03    1.51051e+05    7.92431e+05   -4.44118e+04   -5.76601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21068e+04   -4.77647e+06    9.38943e+05   -3.83752e+06   -3.73756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.01464e+02   -6.51888e+01    4.66141e-06

           Step           Time
       23485000    46970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63666e+03    2.56266e+04    1.77275e+04    1.52531e+03   -4.41433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97464e+03    1.51306e+05    8.01159e+05   -4.44665e+04   -5.77855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21998e+04   -4.78028e+06    9.36187e+05   -3.84409e+06   -3.73760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.01960e+02    4.69988e+01    4.70852e-06

           Step           Time
       23490000    46980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55238e+03    2.56695e+04    1.74929e+04    1.60812e+03   -4.34310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06424e+03    1.50671e+05    7.98209e+05   -4.44033e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21995e+04   -4.77902e+06    9.37051e+05   -3.84197e+06   -3.73756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01387e+02   -1.66659e+01    4.58421e-06

           Step           Time
       23495000    46990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28864e+03    2.55038e+04    1.78195e+04    1.60423e+03   -4.51141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26638e+03    1.51014e+05    7.95178e+05   -4.43856e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24575e+04   -4.77781e+06    9.33936e+05   -3.84387e+06   -3.73750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.01227e+02   -4.26427e+01    4.62044e-06

           Step           Time
       23500000    47000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60949e+03    2.59827e+04    1.76882e+04    1.51946e+03   -4.28047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02529e+03    1.50636e+05    7.96360e+05   -4.44166e+04   -5.76792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24544e+04   -4.77434e+06    9.33831e+05   -3.84051e+06   -3.73753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.01507e+02   -2.19692e+01    4.46665e-06

           Step           Time
       23505000    47010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50679e+03    2.57898e+04    1.80304e+04    1.66068e+03   -4.24085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03217e+03    1.50762e+05    7.94518e+05   -4.44185e+04   -5.76686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23318e+04   -4.77489e+06    9.37429e+05   -3.83746e+06   -3.73750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.01525e+02   -3.68028e+01    4.48616e-06

           Step           Time
       23510000    47020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69099e+03    2.61540e+04    1.77713e+04    1.58895e+03   -4.32810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22896e+03    1.50339e+05    7.93640e+05   -4.43721e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19503e+04   -4.77521e+06    9.36439e+05   -3.83877e+06   -3.73747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.01104e+02   -5.99391e+01    4.60051e-06

           Step           Time
       23515000    47030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46451e+03    2.61077e+04    1.78730e+04    1.58932e+03   -4.35903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95142e+03    1.50841e+05    7.94960e+05   -4.44135e+04   -5.76792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21811e+04   -4.77573e+06    9.38775e+05   -3.83695e+06   -3.73750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.01480e+02   -3.62451e+01    4.53890e-06

           Step           Time
       23520000    47040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22692e+03    2.60740e+04    1.78523e+04    1.58792e+03   -4.38601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00948e+03    1.50956e+05    7.96613e+05   -4.44266e+04   -5.77213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24526e+04   -4.77817e+06    9.35609e+05   -3.84256e+06   -3.73747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.01598e+02    6.48911e-01    4.61348e-06

           Step           Time
       23525000    47050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57564e+03    2.61812e+04    1.76029e+04    1.72622e+03   -4.32960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17221e+03    1.51275e+05    7.92540e+05   -4.44273e+04   -5.76108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23841e+04   -4.77038e+06    9.39136e+05   -3.83125e+06   -3.73745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.01605e+02   -1.05761e+01    4.66182e-06

           Step           Time
       23530000    47060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40579e+03    2.58227e+04    1.77844e+04    1.63002e+03   -4.40148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15595e+03    1.50750e+05    7.95479e+05   -4.43849e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23881e+04   -4.77433e+06    9.35357e+05   -3.83898e+06   -3.73742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.01221e+02   -1.10698e+01    4.49880e-06

           Step           Time
       23535000    47070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47481e+03    2.59352e+04    1.79237e+04    1.55775e+03   -4.45573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06230e+03    1.50717e+05    7.99963e+05   -4.43917e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21214e+04   -4.77615e+06    9.34426e+05   -3.84173e+06   -3.73736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.01282e+02    5.78528e+01    4.49613e-06

           Step           Time
       23540000    47080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43755e+03    2.60495e+04    1.79057e+04    1.66138e+03   -4.32471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12223e+03    1.50943e+05    7.98597e+05   -4.44404e+04   -5.77303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20552e+04   -4.77702e+06    9.33518e+05   -3.84351e+06   -3.73731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.01723e+02    4.20130e+01    4.45526e-06

           Step           Time
       23545000    47090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54780e+03    2.58093e+04    1.79446e+04    1.57952e+03   -4.32492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94818e+03    1.50904e+05    7.97290e+05   -4.44316e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23121e+04   -4.77764e+06    9.36741e+05   -3.84090e+06   -3.73734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.01643e+02    8.68913e+00    4.64515e-06

Writing checkpoint, step 23546500 at Mon Mar 25 09:21:56 2024


           Step           Time
       23550000    47100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46683e+03    2.61733e+04    1.78330e+04    1.58713e+03   -4.35479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04763e+03    1.50382e+05    7.95847e+05   -4.44063e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21610e+04   -4.78137e+06    9.37602e+05   -3.84376e+06   -3.73733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.01414e+02   -5.34004e+01    4.59139e-06

           Step           Time
       23555000    47110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52799e+03    2.59056e+04    1.77922e+04    1.57249e+03   -4.30541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04777e+03    1.51334e+05    7.93747e+05   -4.43683e+04   -5.76759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21753e+04   -4.77616e+06    9.34392e+05   -3.84177e+06   -3.73728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.01070e+02   -5.09119e+01    4.61531e-06

           Step           Time
       23560000    47120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26440e+03    2.62073e+04    1.78253e+04    1.55681e+03   -4.37789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11697e+03    1.50653e+05    8.01582e+05   -4.43998e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20448e+04   -4.77581e+06    9.35674e+05   -3.84014e+06   -3.73728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.01355e+02    1.05042e+02    4.60292e-06

           Step           Time
       23565000    47130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33440e+03    2.64283e+04    1.76657e+04    1.62720e+03   -4.42972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97215e+03    1.50956e+05    7.95206e+05   -4.43745e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24105e+04   -4.77767e+06    9.35783e+05   -3.84189e+06   -3.73724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.01126e+02   -4.43187e+01    4.64400e-06

           Step           Time
       23570000    47140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37582e+03    2.54190e+04    1.74564e+04    1.55206e+03   -4.34609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28526e+03    1.51535e+05    7.93937e+05   -4.44428e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21116e+04   -4.77960e+06    9.34934e+05   -3.84467e+06   -3.73731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.01745e+02   -3.24464e+01    4.45069e-06

           Step           Time
       23575000    47150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42087e+03    2.65008e+04    1.77886e+04    1.68778e+03   -4.47045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11667e+03    1.50857e+05    7.92703e+05   -4.43634e+04   -5.76464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23572e+04   -4.77404e+06    9.38843e+05   -3.83520e+06   -3.73730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.01026e+02   -6.86559e+01    4.68264e-06

           Step           Time
       23580000    47160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52117e+03    2.57432e+04    1.77991e+04    1.58832e+03   -4.30968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19933e+03    1.51083e+05    7.95858e+05   -4.44119e+04   -5.76987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20886e+04   -4.77671e+06    9.36217e+05   -3.84049e+06   -3.73719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01465e+02    3.99294e+00    4.51945e-06

           Step           Time
       23585000    47170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30757e+03    2.64012e+04    1.76022e+04    1.45691e+03   -4.29920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26705e+03    1.50760e+05    7.98430e+05   -4.44514e+04   -5.77491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20979e+04   -4.77933e+06    9.38147e+05   -3.84119e+06   -3.73717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.01824e+02    4.22490e+01    4.79025e-06

           Step           Time
       23590000    47180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33578e+03    2.53786e+04    1.79004e+04    1.55749e+03   -4.36374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24841e+03    1.50768e+05    7.95344e+05   -4.43739e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24190e+04   -4.77523e+06    9.36649e+05   -3.83858e+06   -3.73719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01121e+02   -2.64577e+01    4.50294e-06

           Step           Time
       23595000    47190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58041e+03    2.56875e+04    1.78255e+04    1.59117e+03   -4.38617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08451e+03    1.51016e+05    7.98138e+05   -4.43464e+04   -5.77168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23726e+04   -4.77612e+06    9.32449e+05   -3.84367e+06   -3.73712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.00872e+02   -3.63099e+01    4.58182e-06

           Step           Time
       23600000    47200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08364e+03    2.56324e+04    1.76756e+04    1.58564e+03   -4.38216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23924e+03    1.50844e+05    7.97733e+05   -4.44372e+04   -5.77541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21299e+04   -4.78131e+06    9.34281e+05   -3.84703e+06   -3.73715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.01694e+02    1.06134e+01    4.57087e-06

           Step           Time
       23605000    47210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42229e+03    2.57828e+04    1.79080e+04    1.71302e+03   -4.33859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14165e+03    1.51004e+05    8.02125e+05   -4.44467e+04   -5.77644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18841e+04   -4.77724e+06    9.37002e+05   -3.84024e+06   -3.73712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.01780e+02    1.14978e+02    4.50185e-06

           Step           Time
       23610000    47220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40888e+03    2.57456e+04    1.76790e+04    1.53750e+03   -4.28898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12760e+03    1.51099e+05    7.95523e+05   -4.44309e+04   -5.76705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24923e+04   -4.77416e+06    9.40572e+05   -3.83359e+06   -3.73712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14300e+02   -2.01637e+02    1.74597e+01    4.74936e-06

           Step           Time
       23615000    47230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61380e+03    2.63689e+04    1.76200e+04    1.57474e+03   -4.37804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17081e+03    1.51233e+05    7.97209e+05   -4.44202e+04   -5.76978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21738e+04   -4.77461e+06    9.36481e+05   -3.83813e+06   -3.73706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.01541e+02    3.74732e+01    4.52244e-06

           Step           Time
       23620000    47240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64526e+03    2.55707e+04    1.76569e+04    1.60122e+03   -4.31918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89669e+03    1.51656e+05    7.97555e+05   -4.44850e+04   -5.77530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19665e+04   -4.78056e+06    9.33760e+05   -3.84680e+06   -3.73706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.02128e+02   -5.68265e+00    4.70290e-06

           Step           Time
       23625000    47250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41989e+03    2.59703e+04    1.78842e+04    1.64824e+03   -4.36821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08993e+03    1.51650e+05    7.93900e+05   -4.44280e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22359e+04   -4.77721e+06    9.36081e+05   -3.84113e+06   -3.73707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.01611e+02   -4.78537e+01    4.67365e-06

           Step           Time
       23630000    47260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53751e+03    2.59618e+04    1.78720e+04    1.59385e+03   -4.29133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26001e+03    1.51256e+05    7.93522e+05   -4.43465e+04   -5.76457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20709e+04   -4.77313e+06    9.40162e+05   -3.83297e+06   -3.73702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14163e+02   -2.00873e+02   -2.20676e+01    4.75703e-06

           Step           Time
       23635000    47270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49500e+03    2.60243e+04    1.77466e+04    1.63587e+03   -4.29676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16028e+03    1.50918e+05    7.96403e+05   -4.43976e+04   -5.76751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20577e+04   -4.77377e+06    9.38216e+05   -3.83555e+06   -3.73700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.01335e+02   -9.58403e+00    4.54945e-06

           Step           Time
       23640000    47280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55712e+03    2.54396e+04    1.78503e+04    1.61060e+03   -4.33966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11904e+03    1.50904e+05    7.92941e+05   -4.43648e+04   -5.76500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22539e+04   -4.77503e+06    9.33936e+05   -3.84109e+06   -3.73697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.01039e+02   -5.73739e+01    4.66630e-06

           Step           Time
       23645000    47290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60511e+03    2.59736e+04    1.79512e+04    1.71092e+03   -4.43796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06316e+03    1.51293e+05    7.96282e+05   -4.44177e+04   -5.76612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25360e+04   -4.77156e+06    9.37804e+05   -3.83376e+06   -3.73700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.01518e+02    4.03990e+01    4.64795e-06

           Step           Time
       23650000    47300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31157e+03    2.59294e+04    1.76080e+04    1.63679e+03   -4.32079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94328e+03    1.51047e+05    7.96626e+05   -4.43302e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21920e+04   -4.77701e+06    9.36505e+05   -3.84051e+06   -3.73691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.00726e+02   -2.30592e+01    4.76430e-06

           Step           Time
       23655000    47310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60804e+03    2.60577e+04    1.76658e+04    1.56923e+03   -4.27856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03900e+03    1.50846e+05    7.95740e+05   -4.43684e+04   -5.76710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20531e+04   -4.77417e+06    9.38373e+05   -3.83579e+06   -3.73694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.01071e+02    3.69682e+00    4.69657e-06

           Step           Time
       23660000    47320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37932e+03    2.61399e+04    1.78406e+04    1.69213e+03   -4.39212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17799e+03    1.51053e+05    7.94162e+05   -4.43913e+04   -5.76736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22167e+04   -4.77549e+06    9.34902e+05   -3.84059e+06   -3.73684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.01278e+02   -3.18984e+01    4.53716e-06

           Step           Time
       23665000    47330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75491e+03    2.58049e+04    1.77889e+04    1.62714e+03   -4.33606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99941e+03    1.51290e+05    7.91807e+05   -4.44058e+04   -5.76775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23264e+04   -4.77809e+06    9.37102e+05   -3.84099e+06   -3.73689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.01409e+02   -1.31049e+02    4.62871e-06

           Step           Time
       23670000    47340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71566e+03    2.58351e+04    1.78320e+04    1.48479e+03   -4.25891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14660e+03    1.51323e+05    7.99113e+05   -4.43426e+04   -5.77652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21625e+04   -4.77951e+06    9.37339e+05   -3.84217e+06   -3.73684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.00838e+02   -3.79968e+00    4.63284e-06

           Step           Time
       23675000    47350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36885e+03    2.53419e+04    1.77773e+04    1.61375e+03   -4.43934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15492e+03    1.51866e+05    7.97894e+05   -4.44523e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20522e+04   -4.78089e+06    9.37876e+05   -3.84302e+06   -3.73687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.01831e+02    2.10381e+01    4.61812e-06

           Step           Time
       23680000    47360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00096e+04    2.55908e+04    1.78993e+04    1.65342e+03   -4.42031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16778e+03    1.50780e+05    7.92821e+05   -4.43339e+04   -5.76700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19792e+04   -4.77686e+06    9.37978e+05   -3.83888e+06   -3.73687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.00759e+02   -9.17347e+01    4.65733e-06

           Step           Time
       23685000    47370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58348e+03    2.60709e+04    1.78826e+04    1.60791e+03   -4.33132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18920e+03    1.51116e+05    8.00010e+05   -4.43696e+04   -5.77884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20898e+04   -4.78099e+06    9.39011e+05   -3.84198e+06   -3.73682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.01082e+02   -7.69760e-01    4.57824e-06

           Step           Time
       23690000    47380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39575e+03    2.61392e+04    1.76842e+04    1.55979e+03   -4.34588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05397e+03    1.50777e+05    7.95440e+05   -4.44191e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19097e+04   -4.77860e+06    9.36812e+05   -3.84179e+06   -3.73688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.01530e+02   -3.94420e+01    4.68663e-06

           Step           Time
       23695000    47390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69359e+03    2.56725e+04    1.76020e+04    1.48857e+03   -4.28745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02655e+03    1.50988e+05    7.94831e+05   -4.44225e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22926e+04   -4.77685e+06    9.36218e+05   -3.84064e+06   -3.73678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.01561e+02   -2.77961e+01    4.58499e-06

           Step           Time
       23700000    47400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52318e+03    2.61128e+04    1.75308e+04    1.59521e+03   -4.35374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17078e+03    1.51083e+05    7.95514e+05   -4.44089e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20270e+04   -4.77700e+06    9.36042e+05   -3.84096e+06   -3.73673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.01437e+02   -1.13361e+01    4.59787e-06

           Step           Time
       23705000    47410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44967e+03    2.59954e+04    1.79519e+04    1.61168e+03   -4.30260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14372e+03    1.50967e+05    7.96076e+05   -4.44061e+04   -5.77148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24041e+04   -4.77759e+06    9.36779e+05   -3.84081e+06   -3.73673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.01412e+02    2.43057e-01    4.52771e-06

           Step           Time
       23710000    47420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59345e+03    2.56722e+04    1.77817e+04    1.57660e+03   -4.35899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20374e+03    1.50929e+05    8.03121e+05   -4.44415e+04   -5.77755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19974e+04   -4.77747e+06    9.35107e+05   -3.84237e+06   -3.73664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.01733e+02    1.26404e+02    4.66084e-06

           Step           Time
       23715000    47430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36240e+03    2.61271e+04    1.77058e+04    1.55482e+03   -4.37782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94788e+03    1.50758e+05    7.93281e+05   -4.43786e+04   -5.76280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25008e+04   -4.77232e+06    9.36879e+05   -3.83544e+06   -3.73669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.01163e+02   -5.12522e+01    4.65725e-06

           Step           Time
       23720000    47440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53792e+03    2.56473e+04    1.77403e+04    1.68001e+03   -4.20587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08980e+03    1.51095e+05    7.91468e+05   -4.44489e+04   -5.76370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21972e+04   -4.77490e+06    9.35396e+05   -3.83950e+06   -3.73667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.01800e+02   -5.18670e+01    4.64174e-06

           Step           Time
       23725000    47450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75418e+03    2.60750e+04    1.78733e+04    1.61443e+03   -4.38432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15328e+03    1.50504e+05    7.97160e+05   -4.44284e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19522e+04   -4.77369e+06    9.36929e+05   -3.83676e+06   -3.73661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.01614e+02    1.03460e+01    4.58657e-06

           Step           Time
       23730000    47460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30182e+03    2.56660e+04    1.76452e+04    1.58424e+03   -4.31465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21136e+03    1.51663e+05    7.91994e+05   -4.43806e+04   -5.76531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24032e+04   -4.77553e+06    9.36598e+05   -3.83894e+06   -3.73666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.01181e+02   -4.21043e+01    4.64506e-06

           Step           Time
       23735000    47470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39584e+03    2.60095e+04    1.77329e+04    1.57976e+03   -4.49474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14730e+03    1.50656e+05    8.02903e+05   -4.44053e+04   -5.78055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20618e+04   -4.78096e+06    9.37961e+05   -3.84300e+06   -3.73664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.01406e+02    5.51897e+01    4.61782e-06

           Step           Time
       23740000    47480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58692e+03    2.66830e+04    1.77987e+04    1.66739e+03   -4.41890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13208e+03    1.50417e+05    7.96876e+05   -4.43620e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19490e+04   -4.77366e+06    9.38322e+05   -3.83534e+06   -3.73657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.01014e+02    1.74451e+01    4.57532e-06

           Step           Time
       23745000    47490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49560e+03    2.57138e+04    1.76940e+04    1.63646e+03   -4.54534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13821e+03    1.50748e+05    7.99342e+05   -4.43842e+04   -5.77273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23921e+04   -4.77650e+06    9.35290e+05   -3.84121e+06   -3.73658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.01214e+02    3.93169e+01    4.58626e-06

Writing checkpoint, step 23745100 at Mon Mar 25 09:36:56 2024


           Step           Time
       23750000    47500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42662e+03    2.57937e+04    1.78488e+04    1.59089e+03   -4.38315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07037e+03    1.50973e+05    7.98420e+05   -4.44130e+04   -5.77342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24256e+04   -4.77767e+06    9.36585e+05   -3.84109e+06   -3.73652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.01475e+02    3.07728e+01    4.59106e-06

           Step           Time
       23755000    47510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59771e+03    2.63470e+04    1.78165e+04    1.61243e+03   -4.46501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04574e+03    1.50580e+05    7.95969e+05   -4.43857e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19522e+04   -4.77764e+06    9.35199e+05   -3.84244e+06   -3.73650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.01228e+02   -3.10201e+01    4.46472e-06

           Step           Time
       23760000    47520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33588e+03    2.58791e+04    1.78168e+04    1.65340e+03   -4.55185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17884e+03    1.50762e+05    7.99890e+05   -4.43742e+04   -5.77605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24859e+04   -4.77898e+06    9.36710e+05   -3.84227e+06   -3.73653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.01123e+02    3.89699e+01    4.66166e-06

           Step           Time
       23765000    47530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61371e+03    2.61373e+04    1.79453e+04    1.57524e+03   -4.41826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04075e+03    1.50901e+05    7.94714e+05   -4.43552e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23197e+04   -4.77554e+06    9.37931e+05   -3.83761e+06   -3.73652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.00951e+02   -2.80814e+01    4.76548e-06

           Step           Time
       23770000    47540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87031e+03    2.61766e+04    1.80203e+04    1.59477e+03   -4.39827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09358e+03    1.50213e+05    7.94495e+05   -4.44632e+04   -5.76387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21572e+04   -4.77211e+06    9.39055e+05   -3.83305e+06   -3.73650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13793e+02   -2.01930e+02    1.08637e+01    4.55874e-06

           Step           Time
       23775000    47550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40767e+03    2.58170e+04    1.76880e+04    1.61020e+03   -4.54102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10695e+03    1.50873e+05    7.98153e+05   -4.43925e+04   -5.77537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18948e+04   -4.78075e+06    9.34464e+05   -3.84628e+06   -3.73644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.01289e+02    5.27847e-01    4.62650e-06

           Step           Time
       23780000    47560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40349e+03    2.60057e+04    1.78423e+04    1.60279e+03   -4.35245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16171e+03    1.50768e+05    7.94902e+05   -4.43696e+04   -5.76420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25652e+04   -4.77167e+06    9.37535e+05   -3.83414e+06   -3.73644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.01082e+02   -1.95194e+01    4.70162e-06

           Step           Time
       23785000    47570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21602e+03    2.63614e+04    1.80425e+04    1.64843e+03   -4.40633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13770e+03    1.50925e+05    7.97153e+05   -4.44254e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77358e+06    9.35843e+05   -3.83773e+06   -3.73640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.01587e+02    4.36801e+01    4.58510e-06

           Step           Time
       23790000    47580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57672e+03    2.56450e+04    1.78216e+04    1.56251e+03   -4.41272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13710e+03    1.50978e+05    8.01826e+05   -4.44021e+04   -5.77747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21908e+04   -4.77854e+06    9.36103e+05   -3.84244e+06   -3.73638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.01377e+02    7.16491e+01    4.72743e-06

           Step           Time
       23795000    47590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15550e+03    2.59216e+04    1.78004e+04    1.61203e+03   -4.40514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23238e+03    1.51009e+05    7.94520e+05   -4.44564e+04   -5.76770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22010e+04   -4.77611e+06    9.37381e+05   -3.83873e+06   -3.73635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.01869e+02   -3.98457e+00    4.58504e-06

           Step           Time
       23800000    47600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37152e+03    2.56603e+04    1.80329e+04    1.66797e+03   -4.35234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12373e+03    1.50774e+05    8.00859e+05   -4.44712e+04   -5.77598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77815e+06    9.36443e+05   -3.84171e+06   -3.73632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.02003e+02    8.61406e+01    4.57805e-06

           Step           Time
       23805000    47610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44228e+03    2.61819e+04    1.78663e+04    1.58241e+03   -4.38486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04936e+03    1.50469e+05    7.95870e+05   -4.44147e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22651e+04   -4.77788e+06    9.37433e+05   -3.84044e+06   -3.73635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.01490e+02    8.67107e+00    4.61773e-06

           Step           Time
       23810000    47620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53342e+03    2.59321e+04    1.77220e+04    1.68120e+03   -4.39697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18251e+03    1.50446e+05    7.98234e+05   -4.44421e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77797e+06    9.35611e+05   -3.84236e+06   -3.73636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.01739e+02    2.32780e+01    4.63270e-06

           Step           Time
       23815000    47630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36340e+03    2.55850e+04    1.78921e+04    1.65158e+03   -4.34121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18517e+03    1.51026e+05    7.96849e+05   -4.43901e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20672e+04   -4.77662e+06    9.36026e+05   -3.84059e+06   -3.73636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.01268e+02   -2.13132e+01    4.64582e-06

           Step           Time
       23820000    47640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31871e+03    2.61106e+04    1.77457e+04    1.56454e+03   -4.36918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26058e+03    1.51190e+05    7.93555e+05   -4.44247e+04   -5.77236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22664e+04   -4.78114e+06    9.36412e+05   -3.84472e+06   -3.73635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.01581e+02   -3.86716e+01    4.64636e-06

           Step           Time
       23825000    47650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25316e+03    2.64209e+04    1.78653e+04    1.53759e+03   -4.25523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08928e+03    1.50436e+05    7.96416e+05   -4.43761e+04   -5.76542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22716e+04   -4.77176e+06    9.37548e+05   -3.83422e+06   -3.73627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.01141e+02    1.97603e+01    4.65391e-06

           Step           Time
       23830000    47660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55099e+03    2.61280e+04    1.80439e+04    1.59971e+03   -4.49944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10130e+03    1.50753e+05    7.98300e+05   -4.44174e+04   -5.77434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21104e+04   -4.77866e+06    9.39048e+05   -3.83962e+06   -3.73628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.01515e+02    2.37596e+01    4.57542e-06

           Step           Time
       23835000    47670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61545e+03    2.60439e+04    1.78026e+04    1.55115e+03   -4.36641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14720e+03    1.50360e+05    7.98955e+05   -4.43514e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20334e+04   -4.77429e+06    9.37764e+05   -3.83653e+06   -3.73624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.00917e+02    3.65117e+01    4.62481e-06

           Step           Time
       23840000    47680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74233e+03    2.56166e+04    1.75076e+04    1.54463e+03   -4.24104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20775e+03    1.50580e+05    7.96133e+05   -4.44646e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20148e+04   -4.77771e+06    9.34849e+05   -3.84286e+06   -3.73625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12388e+02   -2.01942e+02    7.84071e+00    4.55161e-06

           Step           Time
       23845000    47690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91476e+03    2.62579e+04    1.78930e+04    1.63198e+03   -4.30612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25168e+03    1.51012e+05    8.00550e+05   -4.43979e+04   -5.77557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21783e+04   -4.77759e+06    9.37605e+05   -3.83998e+06   -3.73622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.01338e+02    8.42295e+01    4.51764e-06

           Step           Time
       23850000    47700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48722e+03    2.59436e+04    1.77334e+04    1.62072e+03   -4.27727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15663e+03    1.50006e+05    7.97705e+05   -4.43812e+04   -5.77219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22965e+04   -4.77790e+06    9.40056e+05   -3.83784e+06   -3.73621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14128e+02   -2.01187e+02   -1.91757e-01    4.47588e-06

           Step           Time
       23855000    47710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51479e+03    2.58008e+04    1.76158e+04    1.51718e+03   -4.23397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16638e+03    1.50866e+05    7.97260e+05   -4.43716e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18558e+04   -4.77359e+06    9.35963e+05   -3.83763e+06   -3.73616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.01100e+02    2.97442e+01    4.61907e-06

           Step           Time
       23860000    47720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27052e+03    2.59190e+04    1.79533e+04    1.64627e+03   -4.41709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16059e+03    1.50479e+05    7.94434e+05   -4.44096e+04   -5.76750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20202e+04   -4.77645e+06    9.36754e+05   -3.83970e+06   -3.73615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.01444e+02   -1.78415e+01    4.56407e-06

           Step           Time
       23865000    47730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47704e+03    2.64207e+04    1.77632e+04    1.60846e+03   -4.38796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03736e+03    1.50711e+05    7.95544e+05   -4.44071e+04   -5.76646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23224e+04   -4.77337e+06    9.35676e+05   -3.83769e+06   -3.73607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.01422e+02   -7.30638e+00    4.49940e-06

           Step           Time
       23870000    47740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75992e+03    2.63207e+04    1.77038e+04    1.52950e+03   -4.28582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98655e+03    1.49855e+05    7.90492e+05   -4.43617e+04   -5.75923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24374e+04   -4.77179e+06    9.36813e+05   -3.83498e+06   -3.73612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.01011e+02   -9.79898e+01    4.63204e-06

           Step           Time
       23875000    47750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28538e+03    2.61539e+04    1.77410e+04    1.63037e+03   -4.46489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10433e+03    1.50459e+05    7.99558e+05   -4.43720e+04   -5.77332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19287e+04   -4.77730e+06    9.34095e+05   -3.84320e+06   -3.73610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.01104e+02    2.14990e+01    4.57630e-06

           Step           Time
       23880000    47760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46388e+03    2.59919e+04    1.78460e+04    1.63392e+03   -4.30801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22257e+03    1.50014e+05    7.95619e+05   -4.43845e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24821e+04   -4.77596e+06    9.33978e+05   -3.84199e+06   -3.73604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.01217e+02   -1.66622e+01    4.56969e-06

           Step           Time
       23885000    47770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55143e+03    2.62312e+04    1.78242e+04    1.64434e+03   -4.40108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89958e+03    1.51020e+05    7.92621e+05   -4.43573e+04   -5.76329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23567e+04   -4.77290e+06    9.35428e+05   -3.83748e+06   -3.73601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.00971e+02   -9.14810e+01    4.73004e-06

           Step           Time
       23890000    47780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24030e+03    2.63653e+04    1.78335e+04    1.62119e+03   -4.47040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09658e+03    1.50380e+05    7.99675e+05   -4.44615e+04   -5.77421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22831e+04   -4.77765e+06    9.39341e+05   -3.83830e+06   -3.73602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.01915e+02    5.97983e+01    4.55713e-06

           Step           Time
       23895000    47790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39534e+03    2.58487e+04    1.75708e+04    1.57866e+03   -4.26103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22938e+03    1.51285e+05    7.93690e+05   -4.43562e+04   -5.76446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24843e+04   -4.77299e+06    9.37757e+05   -3.83524e+06   -3.73599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.00961e+02   -1.81467e+01    4.67020e-06

           Step           Time
       23900000    47800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55683e+03    2.56935e+04    1.76151e+04    1.66437e+03   -4.25960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02255e+03    1.50584e+05    7.94087e+05   -4.44259e+04   -5.76581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23440e+04   -4.77493e+06    9.37331e+05   -3.83759e+06   -3.73602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.01592e+02   -2.79245e+01    4.72906e-06

           Step           Time
       23905000    47810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21103e+03    2.61127e+04    1.76178e+04    1.62483e+03   -4.36388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15476e+03    1.50402e+05    8.01101e+05   -4.44542e+04   -5.77834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22983e+04   -4.78063e+06    9.34698e+05   -3.84594e+06   -3.73591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.01848e+02    5.78866e+01    4.58047e-06

           Step           Time
       23910000    47820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55799e+03    2.59281e+04    1.75366e+04    1.60697e+03   -4.13730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16252e+03    1.50619e+05    7.96052e+05   -4.43273e+04   -5.77079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23077e+04   -4.77748e+06    9.35862e+05   -3.84162e+06   -3.73589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.00700e+02   -2.19579e+01    4.58504e-06

           Step           Time
       23915000    47830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46443e+03    2.58776e+04    1.77605e+04    1.57323e+03   -4.38333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23502e+03    1.50781e+05    7.97075e+05   -4.44465e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22174e+04   -4.77693e+06    9.38674e+05   -3.83825e+06   -3.73582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.01779e+02    5.22979e+01    4.61277e-06

           Step           Time
       23920000    47840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73444e+03    2.63801e+04    1.77735e+04    1.63679e+03   -4.35063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98258e+03    1.50903e+05    7.97477e+05   -4.43768e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22381e+04   -4.77222e+06    9.38494e+05   -3.83372e+06   -3.73584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.01147e+02    2.15362e+01    4.67503e-06

           Step           Time
       23925000    47850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30698e+03    2.57761e+04    1.76452e+04    1.72047e+03   -4.30768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09473e+03    1.51221e+05    8.01103e+05   -4.44055e+04   -5.77694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20825e+04   -4.77871e+06    9.38098e+05   -3.84061e+06   -3.73580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.01407e+02    5.80327e+01    4.46669e-06

           Step           Time
       23930000    47860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60258e+03    2.58588e+04    1.76762e+04    1.54435e+03   -4.25387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12491e+03    1.50588e+05    7.93067e+05   -4.43190e+04   -5.76403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25461e+04   -4.77359e+06    9.38137e+05   -3.83546e+06   -3.73579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.00624e+02   -5.65138e+01    4.51075e-06

           Step           Time
       23935000    47870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42446e+03    2.57885e+04    1.76708e+04    1.59371e+03   -4.29856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20184e+03    1.51184e+05    7.96682e+05   -4.43733e+04   -5.77182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22170e+04   -4.77773e+06    9.38760e+05   -3.83897e+06   -3.73572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.01115e+02   -2.42470e+00    4.52020e-06

           Step           Time
       23940000    47880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47696e+03    2.58761e+04    1.75733e+04    1.61540e+03   -4.19073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07819e+03    1.51310e+05    7.94744e+05   -4.43404e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22098e+04   -4.77462e+06    9.37932e+05   -3.83668e+06   -3.73569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.00818e+02   -4.20467e+01    4.62910e-06

Writing checkpoint, step 23942200 at Mon Mar 25 09:51:56 2024


           Step           Time
       23945000    47890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58461e+03    2.62819e+04    1.76666e+04    1.56747e+03   -4.39761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26873e+03    1.50806e+05    7.98076e+05   -4.43467e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20384e+04   -4.77245e+06    9.34403e+05   -3.83804e+06   -3.73563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.00875e+02    4.56108e+01    4.54068e-06

           Step           Time
       23950000    47900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65579e+03    2.61217e+04    1.76906e+04    1.51700e+03   -4.29147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13206e+03    1.50745e+05    7.94801e+05   -4.44259e+04   -5.76533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22431e+04   -4.77314e+06    9.34562e+05   -3.83858e+06   -3.73572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.01592e+02   -6.32617e+00    4.42287e-06

           Step           Time
       23955000    47910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58658e+03    2.61321e+04    1.77041e+04    1.54823e+03   -4.42300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19239e+03    1.50741e+05    7.93226e+05   -4.43420e+04   -5.76668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22071e+04   -4.77610e+06    9.35220e+05   -3.84088e+06   -3.73568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.00832e+02   -4.47284e+01    4.61223e-06

           Step           Time
       23960000    47920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25800e+03    2.56359e+04    1.78544e+04    1.53907e+03   -4.28789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20769e+03    1.51619e+05    7.97179e+05   -4.43947e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22989e+04   -4.77581e+06    9.35740e+05   -3.84007e+06   -3.73561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.01309e+02    1.73492e+01    4.62011e-06

           Step           Time
       23965000    47930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69715e+03    2.65763e+04    1.78841e+04    1.65611e+03   -4.40430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17866e+03    1.50925e+05    7.94746e+05   -4.44273e+04   -5.76779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24107e+04   -4.77455e+06    9.40199e+05   -3.83435e+06   -3.73558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14175e+02   -2.01605e+02   -2.37246e+01    4.65217e-06

           Step           Time
       23970000    47940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65412e+03    2.61574e+04    1.78030e+04    1.71147e+03   -4.44794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15236e+03    1.50559e+05    7.99657e+05   -4.44283e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23665e+04   -4.77384e+06    9.37051e+05   -3.83679e+06   -3.73557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01614e+02    3.52498e+01    4.60827e-06

           Step           Time
       23975000    47950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32586e+03    2.55515e+04    1.77850e+04    1.57836e+03   -4.32906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08974e+03    1.50973e+05    7.96789e+05   -4.44072e+04   -5.77080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22940e+04   -4.77715e+06    9.32968e+05   -3.84418e+06   -3.73554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11759e+02   -2.01422e+02   -6.84698e+00    4.36032e-06

           Step           Time
       23980000    47960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54326e+03    2.57593e+04    1.77725e+04    1.59886e+03   -4.31310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04119e+03    1.50869e+05    7.97017e+05   -4.44530e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22830e+04   -4.77908e+06    9.37704e+05   -3.84137e+06   -3.73556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01837e+02   -4.08444e+00    4.53017e-06

           Step           Time
       23985000    47970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67447e+03    2.57526e+04    1.77732e+04    1.59133e+03   -4.30154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19368e+03    1.50903e+05    7.95505e+05   -4.44177e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20011e+04   -4.77804e+06    9.37297e+05   -3.84074e+06   -3.73550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.01518e+02   -1.89808e+01    4.60436e-06

           Step           Time
       23990000    47980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27152e+03    2.61578e+04    1.78442e+04    1.57948e+03   -4.30615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18644e+03    1.50694e+05    7.97999e+05   -4.43386e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25784e+04   -4.77630e+06    9.35802e+05   -3.84050e+06   -3.73549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.00801e+02    2.48000e+01    4.60604e-06

           Step           Time
       23995000    47990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38573e+03    2.58036e+04    1.78240e+04    1.61703e+03   -4.31363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09969e+03    1.51142e+05    7.97338e+05   -4.43674e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22227e+04   -4.77525e+06    9.34958e+05   -3.84029e+06   -3.73547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.01062e+02    1.39621e+01    4.55261e-06

           Step           Time
       24000000    48000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30348e+03    2.63728e+04    1.74252e+04    1.49246e+03   -4.24781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97603e+03    1.50870e+05    7.99571e+05   -4.44149e+04   -5.77358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21104e+04   -4.77712e+06    9.38950e+05   -3.83817e+06   -3.73546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.01492e+02    4.73452e+01    4.48089e-06

           Step           Time
       24005000    48010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51505e+03    2.61290e+04    1.77094e+04    1.59794e+03   -4.38438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97738e+03    1.50813e+05    7.98081e+05   -4.44000e+04   -5.77268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20773e+04   -4.77756e+06    9.37485e+05   -3.84008e+06   -3.73547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.01357e+02   -8.59819e+00    4.49869e-06

           Step           Time
       24010000    48020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60052e+03    2.60470e+04    1.78143e+04    1.58026e+03   -4.41503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01387e+03    1.50723e+05    7.96234e+05   -4.44364e+04   -5.77243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20176e+04   -4.77925e+06    9.38049e+05   -3.84120e+06   -3.73549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01687e+02   -2.13351e+01    4.57490e-06

           Step           Time
       24015000    48030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50456e+03    2.63226e+04    1.76015e+04    1.58507e+03   -4.39391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88722e+03    1.51432e+05    7.95984e+05   -4.44262e+04   -5.76894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21164e+04   -4.77532e+06    9.39050e+05   -3.83627e+06   -3.73542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.01595e+02    4.08585e-01    4.58500e-06

           Step           Time
       24020000    48040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33987e+03    2.60633e+04    1.75092e+04    1.52786e+03   -4.33040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12420e+03    1.51245e+05    7.99551e+05   -4.44579e+04   -5.77673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21279e+04   -4.78003e+06    9.30905e+05   -3.84912e+06   -3.73535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11070e+02   -2.01882e+02    3.94005e+01    4.45080e-06

           Step           Time
       24025000    48050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16564e+03    2.59521e+04    1.77350e+04    1.63928e+03   -4.31636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22625e+03    1.51438e+05    7.96075e+05   -4.44580e+04   -5.77308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16838e+04   -4.77994e+06    9.36833e+05   -3.84311e+06   -3.73541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.01883e+02    3.37006e-01    4.69128e-06

           Step           Time
       24030000    48060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52310e+03    2.61701e+04    1.76250e+04    1.66569e+03   -4.39768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07154e+03    1.51082e+05    7.98183e+05   -4.44375e+04   -5.77257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21430e+04   -4.77694e+06    9.36905e+05   -3.84003e+06   -3.73542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.01697e+02    4.14680e+01    4.59005e-06

           Step           Time
       24035000    48070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37762e+03    2.64673e+04    1.76704e+04    1.64405e+03   -4.29890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00634e+03    1.51022e+05    7.96051e+05   -4.44706e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23918e+04   -4.77691e+06    9.35666e+05   -3.84125e+06   -3.73535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.01997e+02    2.10095e+01    4.48137e-06

           Step           Time
       24040000    48080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74572e+03    2.60637e+04    1.75622e+04    1.59664e+03   -4.42859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14771e+03    1.51336e+05    7.91019e+05   -4.43695e+04   -5.76224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21819e+04   -4.77339e+06    9.38426e+05   -3.83496e+06   -3.73533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.01081e+02   -6.48642e+01    4.50854e-06

           Step           Time
       24045000    48090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44150e+03    2.58381e+04    1.79100e+04    1.57669e+03   -4.48809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24285e+03    1.51223e+05    7.96558e+05   -4.44500e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20007e+04   -4.77618e+06    9.36473e+05   -3.83971e+06   -3.73530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01810e+02    3.58817e+01    4.61044e-06

           Step           Time
       24050000    48100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68211e+03    2.63022e+04    1.75870e+04    1.58814e+03   -4.32012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87205e+03    1.50814e+05    7.91943e+05   -4.43619e+04   -5.76432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20519e+04   -4.77516e+06    9.35193e+05   -3.83997e+06   -3.73530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.01013e+02   -1.04072e+02    4.48503e-06

           Step           Time
       24055000    48110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77473e+03    2.63947e+04    1.77309e+04    1.52689e+03   -4.32943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00114e+03    1.50502e+05    7.98555e+05   -4.44477e+04   -5.77237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23544e+04   -4.77631e+06    9.36140e+05   -3.84017e+06   -3.73519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.01790e+02    2.32875e+01    4.55773e-06

           Step           Time
       24060000    48120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40812e+03    2.60836e+04    1.75725e+04    1.58762e+03   -4.37400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02766e+03    1.51338e+05    7.97734e+05   -4.44160e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20452e+04   -4.77883e+06    9.36786e+05   -3.84204e+06   -3.73516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.01502e+02    2.32281e+01    4.53951e-06

           Step           Time
       24065000    48130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24158e+03    2.59562e+04    1.77160e+04    1.53776e+03   -4.32173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01768e+03    1.51050e+05    7.95029e+05   -4.43840e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20576e+04   -4.77715e+06    9.35829e+05   -3.84132e+06   -3.73529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01212e+02   -2.69804e+01    4.67797e-06

           Step           Time
       24070000    48140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37079e+03    2.57463e+04    1.78255e+04    1.63238e+03   -4.30069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05173e+03    1.51230e+05    7.93744e+05   -4.44220e+04   -5.76518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20605e+04   -4.77425e+06    9.39248e+05   -3.83500e+06   -3.73519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13858e+02   -2.01557e+02   -3.47454e+01    4.70430e-06

           Step           Time
       24075000    48150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42584e+03    2.60108e+04    1.77851e+04    1.63717e+03   -4.30548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07809e+03    1.51298e+05    7.98256e+05   -4.44392e+04   -5.76982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21707e+04   -4.77390e+06    9.35861e+05   -3.83804e+06   -3.73513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.01713e+02    3.99447e+01    4.64495e-06

           Step           Time
       24080000    48160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50759e+03    2.61996e+04    1.76747e+04    1.59071e+03   -4.25327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04107e+03    1.50682e+05    7.94466e+05   -4.43896e+04   -5.77162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20556e+04   -4.78005e+06    9.35478e+05   -3.84457e+06   -3.73515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01263e+02   -8.38754e+01    4.70613e-06

           Step           Time
       24085000    48170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45274e+03    2.61664e+04    1.76936e+04    1.67483e+03   -4.36990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08567e+03    1.50551e+05    7.96132e+05   -4.43937e+04   -5.77351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21730e+04   -4.78035e+06    9.36112e+05   -3.84424e+06   -3.73507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.01300e+02   -4.45754e+01    4.53223e-06

           Step           Time
       24090000    48180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57512e+03    2.62726e+04    1.77622e+04    1.52793e+03   -4.26335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10840e+03    1.50822e+05    7.95194e+05   -4.43771e+04   -5.76757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19593e+04   -4.77498e+06    9.39132e+05   -3.83585e+06   -3.73509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13819e+02   -2.01150e+02    2.44947e+01    4.58350e-06

           Step           Time
       24095000    48190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24972e+03    2.62446e+04    1.77299e+04    1.63959e+03   -4.16954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03231e+03    1.50816e+05    7.95306e+05   -4.44927e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21216e+04   -4.78153e+06    9.36459e+05   -3.84507e+06   -3.73502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.02198e+02   -8.84013e+00    4.47142e-06

           Step           Time
       24100000    48200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59711e+03    2.62522e+04    1.76930e+04    1.67309e+03   -4.34943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99112e+03    1.51214e+05    7.95505e+05   -4.43485e+04   -5.76833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18640e+04   -4.77524e+06    9.39107e+05   -3.83614e+06   -3.73505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.00891e+02   -3.20041e+01    4.50288e-06

           Step           Time
       24105000    48210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45954e+03    2.58645e+04    1.77373e+04    1.63735e+03   -4.37314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10718e+03    1.51128e+05    7.95383e+05   -4.43623e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19270e+04   -4.77739e+06    9.36242e+05   -3.84114e+06   -3.73501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.01016e+02   -6.20098e+01    4.67675e-06

           Step           Time
       24110000    48220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26564e+03    2.58620e+04    1.76939e+04    1.62061e+03   -4.29251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20160e+03    1.51417e+05    7.97136e+05   -4.43654e+04   -5.76826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23510e+04   -4.77337e+06    9.36801e+05   -3.83657e+06   -3.73504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.01044e+02    3.51684e+01    4.48593e-06

           Step           Time
       24115000    48230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39380e+03    2.57113e+04    1.79826e+04    1.68785e+03   -4.33398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10693e+03    1.50961e+05    7.92934e+05   -4.43819e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21707e+04   -4.77580e+06    9.36451e+05   -3.83935e+06   -3.73507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01194e+02   -5.39734e+01    4.57379e-06

           Step           Time
       24120000    48240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41325e+03    2.58501e+04    1.77281e+04    1.64209e+03   -4.45087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98804e+03    1.50919e+05    7.94989e+05   -4.43880e+04   -5.77081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18341e+04   -4.77929e+06    9.35736e+05   -3.84355e+06   -3.73501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.01249e+02   -7.11380e+01    4.59280e-06

           Step           Time
       24125000    48250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43323e+03    2.61576e+04    1.75060e+04    1.50786e+03   -4.28249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01585e+03    1.50852e+05    7.95545e+05   -4.43858e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20979e+04   -4.77893e+06    9.34956e+05   -3.84397e+06   -3.73501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.01228e+02   -2.97405e+01    4.44881e-06

           Step           Time
       24130000    48260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80732e+03    2.62367e+04    1.76805e+04    1.62860e+03   -4.45496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98678e+03    1.50623e+05    7.99202e+05   -4.44796e+04   -5.77648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19927e+04   -4.78026e+06    9.36608e+05   -3.84365e+06   -3.73499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.02079e+02    2.24775e+01    4.54654e-06

           Step           Time
       24135000    48270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83238e+03    2.60912e+04    1.77599e+04    1.61587e+03   -4.40762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17357e+03    1.50710e+05    7.95258e+05   -4.43740e+04   -5.76705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23122e+04   -4.77408e+06    9.33317e+05   -3.84077e+06   -3.73496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.01122e+02   -3.30370e+01    4.50695e-06

           Step           Time
       24140000    48280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35015e+03    2.62635e+04    1.79023e+04    1.68036e+03   -4.41332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06623e+03    1.50834e+05    7.95455e+05   -4.43778e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20934e+04   -4.77470e+06    9.36564e+05   -3.83814e+06   -3.73497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.01156e+02   -8.48784e+00    4.54094e-06

Writing checkpoint, step 24140300 at Mon Mar 25 10:06:56 2024


           Step           Time
       24145000    48290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60623e+03    2.61780e+04    1.79302e+04    1.62095e+03   -4.39027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99412e+03    1.51067e+05    7.96736e+05   -4.44027e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24051e+04   -4.77683e+06    9.36995e+05   -3.83983e+06   -3.73488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.01381e+02   -1.74635e+00    4.59509e-06

           Step           Time
       24150000    48300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32590e+03    2.60835e+04    1.78835e+04    1.65824e+03   -4.33321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95843e+03    1.50753e+05    7.96377e+05   -4.43868e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21246e+04   -4.77661e+06    9.36928e+05   -3.83968e+06   -3.73497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.01238e+02   -2.07869e+00    4.49859e-06

           Step           Time
       24155000    48310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47871e+03    2.59589e+04    1.77469e+04    1.68150e+03   -4.28527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11223e+03    1.50888e+05    7.95848e+05   -4.44197e+04   -5.76914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20856e+04   -4.77604e+06    9.35496e+05   -3.84055e+06   -3.73489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.01535e+02   -8.60779e-01    4.56634e-06

           Step           Time
       24160000    48320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43247e+03    2.63201e+04    1.77722e+04    1.62594e+03   -4.22896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23576e+03    1.50797e+05    7.92791e+05   -4.43937e+04   -5.76638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23161e+04   -4.77572e+06    9.37387e+05   -3.83833e+06   -3.73497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.01301e+02   -4.73801e+01    4.45532e-06

           Step           Time
       24165000    48330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32692e+03    2.64283e+04    1.76388e+04    1.63781e+03   -4.41473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03795e+03    1.51225e+05    7.94852e+05   -4.43750e+04   -5.76742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23666e+04   -4.77469e+06    9.35968e+05   -3.83873e+06   -3.73489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01131e+02   -1.38358e+01    4.49134e-06

           Step           Time
       24170000    48340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24419e+03    2.61323e+04    1.77600e+04    1.60022e+03   -4.36233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08718e+03    1.51141e+05    7.97030e+05   -4.44489e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21398e+04   -4.77628e+06    9.36761e+05   -3.83952e+06   -3.73489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.01801e+02    1.06412e+01    4.63940e-06

           Step           Time
       24175000    48350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31390e+03    2.60452e+04    1.76865e+04    1.67949e+03   -4.28294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12829e+03    1.51873e+05    7.92008e+05   -4.44588e+04   -5.76668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22470e+04   -4.77644e+06    9.36345e+05   -3.84009e+06   -3.73482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01890e+02   -3.99216e+01    4.72630e-06

           Step           Time
       24180000    48360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40060e+03    2.65324e+04    1.76184e+04    1.60453e+03   -4.28804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11288e+03    1.50905e+05    7.99980e+05   -4.43811e+04   -5.77447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23882e+04   -4.77659e+06    9.35516e+05   -3.84108e+06   -3.73481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.01186e+02    3.05430e+01    4.60135e-06

           Step           Time
       24185000    48370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65328e+03    2.63720e+04    1.77341e+04    1.55865e+03   -4.45704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96385e+03    1.51021e+05    8.02738e+05   -4.44578e+04   -5.77822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22003e+04   -4.77789e+06    9.36912e+05   -3.84098e+06   -3.73473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.01882e+02    6.80544e+01    4.55248e-06

           Step           Time
       24190000    48380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41933e+03    2.57433e+04    1.77978e+04    1.54004e+03   -4.35281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26504e+03    1.51515e+05    7.98818e+05   -4.44144e+04   -5.77781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20154e+04   -4.78146e+06    9.35074e+05   -3.84639e+06   -3.73487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.01488e+02   -1.03531e+00    4.56241e-06

           Step           Time
       24195000    48390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79287e+03    2.58320e+04    1.79271e+04    1.57476e+03   -4.44000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01779e+03    1.50707e+05    7.99577e+05   -4.44110e+04   -5.77435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21857e+04   -4.77759e+06    9.34470e+05   -3.84312e+06   -3.73477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.01457e+02    2.12824e+01    4.56840e-06

           Step           Time
       24200000    48400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64122e+03    2.60396e+04    1.77498e+04    1.59361e+03   -4.42075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06181e+03    1.51929e+05    7.99774e+05   -4.43106e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23717e+04   -4.77310e+06    9.36996e+05   -3.83610e+06   -3.73476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.00548e+02    3.67126e+01    4.66182e-06

           Step           Time
       24205000    48410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51456e+03    2.60932e+04    1.79167e+04    1.66301e+03   -4.31288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06983e+03    1.50855e+05    7.97176e+05   -4.43849e+04   -5.76704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23738e+04   -4.77208e+06    9.34630e+05   -3.83745e+06   -3.73472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.01221e+02    2.74897e+01    4.64543e-06

           Step           Time
       24210000    48420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52821e+03    2.62244e+04    1.75242e+04    1.60591e+03   -4.33693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12985e+03    1.51297e+05    7.98386e+05   -4.44093e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19802e+04   -4.77674e+06    9.35759e+05   -3.84098e+06   -3.73468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.01442e+02    4.75333e+01    4.62969e-06

           Step           Time
       24215000    48430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68751e+03    2.61390e+04    1.78837e+04    1.66232e+03   -4.38041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08329e+03    1.51254e+05    7.95583e+05   -4.43274e+04   -5.76726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23824e+04   -4.77330e+06    9.38800e+05   -3.83450e+06   -3.73471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.00700e+02   -1.42138e+01    4.65892e-06

           Step           Time
       24220000    48440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47540e+03    2.61159e+04    1.76406e+04    1.50780e+03   -4.35575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03176e+03    1.51575e+05    7.97080e+05   -4.43672e+04   -5.77196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20351e+04   -4.77722e+06    9.37151e+05   -3.84007e+06   -3.73469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01060e+02   -2.64174e+00    4.68630e-06

           Step           Time
       24225000    48450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59248e+03    2.64756e+04    1.76007e+04    1.58196e+03   -4.24390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05336e+03    1.51354e+05    7.97235e+05   -4.43915e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24839e+04   -4.77245e+06    9.38795e+05   -3.83365e+06   -3.73465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.01280e+02    4.12629e+01    4.58479e-06

           Step           Time
       24230000    48460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17334e+03    2.64815e+04    1.75371e+04    1.65182e+03   -4.27272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02260e+03    1.51599e+05    7.94643e+05   -4.44033e+04   -5.76885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22081e+04   -4.77621e+06    9.39916e+05   -3.83630e+06   -3.73470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14081e+02   -2.01387e+02   -2.13064e+01    4.64078e-06

           Step           Time
       24235000    48470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19377e+03    2.55928e+04    1.75141e+04    1.58557e+03   -4.33499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09709e+03    1.51422e+05    7.96260e+05   -4.43817e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22354e+04   -4.78102e+06    9.34632e+05   -3.84639e+06   -3.73463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.01191e+02   -3.07460e+01    4.58386e-06

           Step           Time
       24240000    48480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44581e+03    2.60976e+04    1.78949e+04    1.61443e+03   -4.41218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10680e+03    1.51238e+05    7.91118e+05   -4.43183e+04   -5.76463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22635e+04   -4.77558e+06    9.36719e+05   -3.83886e+06   -3.73462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.00617e+02   -9.94910e+01    4.64294e-06

           Step           Time
       24245000    48490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58355e+03    2.57071e+04    1.77466e+04    1.61446e+03   -4.42812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00860e+03    1.51152e+05    7.95616e+05   -4.44592e+04   -5.77163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20357e+04   -4.77905e+06    9.37149e+05   -3.84190e+06   -3.73456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.01894e+02   -6.81270e+00    4.61780e-06

           Step           Time
       24250000    48500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57238e+03    2.62072e+04    1.77680e+04    1.49047e+03   -4.52899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97951e+03    1.51524e+05    7.97460e+05   -4.44222e+04   -5.77172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24069e+04   -4.77626e+06    9.37273e+05   -3.83899e+06   -3.73453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.01558e+02    2.42739e+01    4.53160e-06

           Step           Time
       24255000    48510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68385e+03    2.61400e+04    1.77494e+04    1.53786e+03   -4.40077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09504e+03    1.50746e+05    7.93212e+05   -4.44762e+04   -5.77000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17313e+04   -4.77998e+06    9.38438e+05   -3.84154e+06   -3.73452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.02048e+02   -2.89924e+01    4.61205e-06

           Step           Time
       24260000    48520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57260e+03    2.54756e+04    1.75219e+04    1.52252e+03   -4.39704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15731e+03    1.52104e+05    8.02744e+05   -4.43976e+04   -5.78052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18783e+04   -4.78034e+06    9.37150e+05   -3.84319e+06   -3.73448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01336e+02    9.42261e+01    4.42975e-06

           Step           Time
       24265000    48530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41854e+03    2.55215e+04    1.75905e+04    1.57600e+03   -4.29879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18201e+03    1.51366e+05    8.00146e+05   -4.43775e+04   -5.77227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22236e+04   -4.77492e+06    9.35840e+05   -3.83908e+06   -3.73450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01154e+02    5.40549e+01    4.62305e-06

           Step           Time
       24270000    48540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19988e+03    2.61636e+04    1.77762e+04    1.62573e+03   -4.36289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05251e+03    1.51717e+05    8.01166e+05   -4.44115e+04   -5.77586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19793e+04   -4.77696e+06    9.35636e+05   -3.84132e+06   -3.73441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01462e+02    6.20457e+01    4.69166e-06

           Step           Time
       24275000    48550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44305e+03    2.59434e+04    1.77319e+04    1.55278e+03   -4.19720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26363e+03    1.51908e+05    7.92750e+05   -4.43592e+04   -5.76150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21044e+04   -4.77036e+06    9.33387e+05   -3.83697e+06   -3.73439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.00988e+02   -2.41065e+01    4.77371e-06

           Step           Time
       24280000    48560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06791e+03    2.59607e+04    1.78079e+04    1.61893e+03   -4.36576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14437e+03    1.51606e+05    7.94554e+05   -4.43838e+04   -5.77061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19897e+04   -4.77861e+06    9.37103e+05   -3.84151e+06   -3.73441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.01211e+02   -5.35987e+01    4.53521e-06

           Step           Time
       24285000    48570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20945e+03    2.59324e+04    1.76983e+04    1.63502e+03   -4.39378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06873e+03    1.50984e+05    7.92672e+05   -4.44183e+04   -5.76413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19862e+04   -4.77476e+06    9.37432e+05   -3.83733e+06   -3.73438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.01523e+02   -1.72950e+01    4.48573e-06

           Step           Time
       24290000    48580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67645e+03    2.60181e+04    1.75520e+04    1.67113e+03   -4.19782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98855e+03    1.51427e+05    8.01429e+05   -4.44811e+04   -5.77960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23252e+04   -4.78019e+06    9.39667e+05   -3.84053e+06   -3.73438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13998e+02   -2.02092e+02    8.54960e+01    4.55297e-06

           Step           Time
       24295000    48590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45850e+03    2.59155e+04    1.76221e+04    1.66748e+03   -4.41359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15075e+03    1.51647e+05    7.97305e+05   -4.44196e+04   -5.77201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19839e+04   -4.77709e+06    9.35131e+05   -3.84196e+06   -3.73426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.01535e+02    2.11738e+01    4.62186e-06

           Step           Time
       24300000    48600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51685e+03    2.61666e+04    1.77410e+04    1.65647e+03   -4.36813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97643e+03    1.51753e+05    7.92535e+05   -4.43560e+04   -5.76763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21715e+04   -4.77683e+06    9.35553e+05   -3.84128e+06   -3.73424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.00958e+02   -7.91526e+01    4.56323e-06

           Step           Time
       24305000    48610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50392e+03    2.59659e+04    1.78595e+04    1.59771e+03   -4.53112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20074e+03    1.51933e+05    7.98064e+05   -4.43340e+04   -5.76891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22361e+04   -4.77241e+06    9.35956e+05   -3.83646e+06   -3.73425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.00760e+02    5.01643e+01    4.55747e-06

           Step           Time
       24310000    48620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57237e+03    2.62601e+04    1.79686e+04    1.65295e+03   -4.45046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04787e+03    1.51044e+05    7.93493e+05   -4.43591e+04   -5.76624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18596e+04   -4.77515e+06    9.35892e+05   -3.83926e+06   -3.73422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.00987e+02   -3.77866e+01    4.59624e-06

           Step           Time
       24315000    48630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44751e+03    2.61293e+04    1.77450e+04    1.52891e+03   -4.30370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98210e+03    1.50954e+05    7.98727e+05   -4.43410e+04   -5.77457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26814e+04   -4.77802e+06    9.36317e+05   -3.84170e+06   -3.73414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.00823e+02   -5.70273e+00    4.69938e-06

           Step           Time
       24320000    48640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42251e+03    2.64857e+04    1.79898e+04    1.69038e+03   -4.41214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14412e+03    1.50939e+05    7.95200e+05   -4.43922e+04   -5.77010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22820e+04   -4.77675e+06    9.38617e+05   -3.83813e+06   -3.73414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.01286e+02   -3.84702e+01    4.54994e-06

           Step           Time
       24325000    48650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47032e+03    2.55351e+04    1.78031e+04    1.67891e+03   -4.31466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11769e+03    1.51675e+05    7.97193e+05   -4.44613e+04   -5.77334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20892e+04   -4.77855e+06    9.39476e+05   -3.83908e+06   -3.73413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13934e+02   -2.01913e+02    3.42895e+01    4.66354e-06

           Step           Time
       24330000    48660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44024e+03    2.60532e+04    1.79152e+04    1.48150e+03   -4.33768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20917e+03    1.51237e+05    7.95363e+05   -4.44498e+04   -5.77574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21643e+04   -4.78266e+06    9.35397e+05   -3.84727e+06   -3.73404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.01808e+02   -2.18143e+01    4.60886e-06

           Step           Time
       24335000    48670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59053e+03    2.64414e+04    1.78000e+04    1.53047e+03   -4.35018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99949e+03    1.50831e+05    7.95785e+05   -4.43788e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22415e+04   -4.77729e+06    9.38181e+05   -3.83911e+06   -3.73408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.01165e+02   -1.61124e+01    4.61311e-06

           Step           Time
       24340000    48680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54359e+03    2.62374e+04    1.76657e+04    1.59126e+03   -4.48538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86677e+03    1.50887e+05    7.98851e+05   -4.44606e+04   -5.77561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21683e+04   -4.77974e+06    9.33892e+05   -3.84585e+06   -3.73400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.01906e+02    2.59624e+01    4.71387e-06

Writing checkpoint, step 24342300 at Mon Mar 25 10:21:56 2024


           Step           Time
       24345000    48690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24310e+03    2.56899e+04    1.77748e+04    1.66214e+03   -4.45551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06490e+03    1.51128e+05    8.00639e+05   -4.44151e+04   -5.77614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19603e+04   -4.77885e+06    9.33890e+05   -3.84496e+06   -3.73400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.01494e+02    3.05397e+01    4.75022e-06

           Step           Time
       24350000    48700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35274e+03    2.58259e+04    1.76544e+04    1.53122e+03   -4.36229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04547e+03    1.51226e+05    7.99346e+05   -4.44417e+04   -5.77488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21706e+04   -4.77854e+06    9.34527e+05   -3.84401e+06   -3.73400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.01735e+02    4.20698e+01    4.54817e-06

           Step           Time
       24355000    48710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67782e+03    2.63299e+04    1.79208e+04    1.55229e+03   -4.37138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10780e+03    1.50937e+05    7.92924e+05   -4.43936e+04   -5.76374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24042e+04   -4.77265e+06    9.38396e+05   -3.83426e+06   -3.73394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.01299e+02   -6.55128e+01    4.64638e-06

           Step           Time
       24360000    48720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51178e+03    2.67196e+04    1.76125e+04    1.54231e+03   -4.41463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19616e+03    1.50420e+05    7.97310e+05   -4.43728e+04   -5.77119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23372e+04   -4.77633e+06    9.37883e+05   -3.83844e+06   -3.73392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.01111e+02    1.10072e+01    4.67010e-06

           Step           Time
       24365000    48730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49432e+03    2.58603e+04    1.76493e+04    1.58765e+03   -4.36661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13159e+03    1.51123e+05    7.93232e+05   -4.43812e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21784e+04   -4.77710e+06    9.39865e+05   -3.83724e+06   -3.73397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14064e+02   -2.01187e+02   -4.30016e+01    4.60010e-06

           Step           Time
       24370000    48740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41685e+03    2.59806e+04    1.78318e+04    1.59123e+03   -4.32923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17561e+03    1.50721e+05    7.98500e+05   -4.43830e+04   -5.77414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21920e+04   -4.77844e+06    9.35620e+05   -3.84282e+06   -3.73391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01203e+02    2.03899e+01    4.67423e-06

           Step           Time
       24375000    48750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56884e+03    2.57581e+04    1.76394e+04    1.59307e+03   -4.36790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08060e+03    1.50903e+05    7.96540e+05   -4.44423e+04   -5.77088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21800e+04   -4.77742e+06    9.34132e+05   -3.84329e+06   -3.73389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.01741e+02    2.27202e+01    4.55199e-06

           Step           Time
       24380000    48760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41057e+03    2.58833e+04    1.77600e+04    1.51041e+03   -4.49449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11545e+03    1.51072e+05    7.93547e+05   -4.44614e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21111e+04   -4.78006e+06    9.35780e+05   -3.84428e+06   -3.73391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.01914e+02   -3.70281e+01    4.49965e-06

           Step           Time
       24385000    48770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54279e+03    2.59893e+04    1.77615e+04    1.55999e+03   -4.40304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91753e+03    1.50979e+05    7.94563e+05   -4.43471e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21868e+04   -4.77689e+06    9.36201e+05   -3.84069e+06   -3.73392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.00878e+02   -9.15569e+01    4.65308e-06

           Step           Time
       24390000    48780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38279e+03    2.60997e+04    1.76709e+04    1.52766e+03   -4.34023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13440e+03    1.51152e+05    7.98291e+05   -4.44232e+04   -5.77164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21382e+04   -4.77600e+06    9.37592e+05   -3.83841e+06   -3.73391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.01567e+02    5.53964e+01    4.64975e-06

           Step           Time
       24395000    48790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64944e+03    2.61006e+04    1.77405e+04    1.57054e+03   -4.32027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04523e+03    1.50755e+05    7.96326e+05   -4.44654e+04   -5.77314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20630e+04   -4.77968e+06    9.38304e+05   -3.84137e+06   -3.73389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.01950e+02   -1.29059e+01    4.70318e-06

           Step           Time
       24400000    48800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34748e+03    2.59316e+04    1.77197e+04    1.62344e+03   -4.34252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14907e+03    1.51114e+05    7.99499e+05   -4.44306e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20247e+04   -4.77915e+06    9.35201e+05   -3.84395e+06   -3.73385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.01634e+02    5.44966e+01    4.61861e-06

           Step           Time
       24405000    48810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35911e+03    2.57202e+04    1.77556e+04    1.64809e+03   -4.20513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13193e+03    1.51797e+05    7.94945e+05   -4.43965e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22756e+04   -4.77558e+06    9.38864e+05   -3.83672e+06   -3.73392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.01326e+02   -3.34379e+01    4.62791e-06

           Step           Time
       24410000    48820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42800e+03    2.60172e+04    1.77094e+04    1.73653e+03   -4.38270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17842e+03    1.50967e+05    7.99068e+05   -4.43539e+04   -5.77217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21087e+04   -4.77569e+06    9.38499e+05   -3.83719e+06   -3.73388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.00940e+02    3.69085e+01    4.66738e-06

           Step           Time
       24415000    48830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59650e+03    2.63496e+04    1.77730e+04    1.51490e+03   -4.24236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10372e+03    1.51087e+05    7.91058e+05   -4.44321e+04   -5.76360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22683e+04   -4.77452e+06    9.34022e+05   -3.84050e+06   -3.73382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12112e+02   -2.01648e+02   -6.34269e+01    4.67903e-06

           Step           Time
       24420000    48840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01837e+03    2.59830e+04    1.76647e+04    1.58822e+03   -4.21712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00479e+03    1.51287e+05    7.96244e+05   -4.43546e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21066e+04   -4.77586e+06    9.35218e+05   -3.84064e+06   -3.73384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.00946e+02   -1.55050e+01    4.72895e-06

           Step           Time
       24425000    48850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23086e+03    2.61793e+04    1.78457e+04    1.59415e+03   -4.19954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00595e+03    1.50265e+05    7.94518e+05   -4.44284e+04   -5.76742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23039e+04   -4.77611e+06    9.35686e+05   -3.84042e+06   -3.73385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.01614e+02   -9.94670e+00    4.66638e-06

           Step           Time
       24430000    48860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38830e+03    2.63408e+04    1.77273e+04    1.64199e+03   -4.36729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85246e+03    1.50850e+05    7.95235e+05   -4.43242e+04   -5.76564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25252e+04   -4.77277e+06    9.35232e+05   -3.83754e+06   -3.73376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.00671e+02   -3.78420e+01    4.58623e-06

           Step           Time
       24435000    48870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32437e+03    2.62808e+04    1.77925e+04    1.64404e+03   -4.47016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10690e+03    1.50687e+05    7.98970e+05   -4.44338e+04   -5.77399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17449e+04   -4.77835e+06    9.34955e+05   -3.84339e+06   -3.73375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.01664e+02    4.72625e+01    4.53465e-06

           Step           Time
       24440000    48880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45460e+03    2.66653e+04    1.76264e+04    1.59918e+03   -4.36299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00312e+03    1.51110e+05    7.97280e+05   -4.43962e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22830e+04   -4.77587e+06    9.40148e+05   -3.83572e+06   -3.73377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14159e+02   -2.01323e+02    7.92632e+00    4.81798e-06

           Step           Time
       24445000    48890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57062e+03    2.60738e+04    1.79587e+04    1.57225e+03   -4.39238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95277e+03    1.51206e+05    7.91772e+05   -4.42941e+04   -5.75976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22662e+04   -4.77007e+06    9.36711e+05   -3.83336e+06   -3.73371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.00399e+02   -8.34939e+01    4.60836e-06

           Step           Time
       24450000    48900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29551e+03    2.60297e+04    1.79194e+04    1.63090e+03   -4.39661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00644e+03    1.51114e+05    7.95899e+05   -4.44117e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20254e+04   -4.77518e+06    9.35381e+05   -3.83980e+06   -3.73367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.01463e+02   -7.62947e+00    4.69655e-06

           Step           Time
       24455000    48910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05256e+03    2.65036e+04    1.78288e+04    1.57075e+03   -4.37834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11595e+03    1.51491e+05    7.96777e+05   -4.44117e+04   -5.76982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24323e+04   -4.77484e+06    9.33986e+05   -3.84085e+06   -3.73364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.01464e+02    3.95674e+01    4.66262e-06

           Step           Time
       24460000    48920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52982e+03    2.59980e+04    1.78645e+04    1.63103e+03   -4.33893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16031e+03    1.50563e+05    8.00215e+05   -4.44319e+04   -5.77519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21914e+04   -4.77781e+06    9.35362e+05   -3.84245e+06   -3.73366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.01646e+02    7.36412e+01    4.65338e-06

           Step           Time
       24465000    48930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25790e+03    2.62655e+04    1.77327e+04    1.58890e+03   -4.28979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07441e+03    1.50506e+05    7.98819e+05   -4.43645e+04   -5.77421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22317e+04   -4.77839e+06    9.38022e+05   -3.84037e+06   -3.73368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.01035e+02    3.80830e+00    4.63377e-06

           Step           Time
       24470000    48940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91063e+03    2.57118e+04    1.77992e+04    1.57134e+03   -4.30143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11990e+03    1.50708e+05    7.96823e+05   -4.43821e+04   -5.77215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23005e+04   -4.77788e+06    9.35159e+05   -3.84273e+06   -3.73361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.01195e+02   -4.34400e+01    4.46931e-06

           Step           Time
       24475000    48950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74924e+03    2.58256e+04    1.76230e+04    1.59468e+03   -4.22980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06458e+03    1.51107e+05    7.98340e+05   -4.43652e+04   -5.77521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19092e+04   -4.77959e+06    9.37694e+05   -3.84190e+06   -3.73360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.01042e+02   -6.72711e+00    4.62571e-06

           Step           Time
       24480000    48960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42609e+03    2.60649e+04    1.76914e+04    1.71037e+03   -4.30620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03283e+03    1.50884e+05    8.02629e+05   -4.44284e+04   -5.77522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22705e+04   -4.77525e+06    9.36901e+05   -3.83835e+06   -3.73354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.01615e+02    9.65642e+01    4.56042e-06

           Step           Time
       24485000    48970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59385e+03    2.67097e+04    1.78130e+04    1.52580e+03   -4.37293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13885e+03    1.50424e+05    7.93772e+05   -4.44055e+04   -5.76422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20969e+04   -4.77292e+06    9.35988e+05   -3.83694e+06   -3.73354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.01407e+02    9.61090e-01    4.76538e-06

           Step           Time
       24490000    48980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49718e+03    2.60472e+04    1.77092e+04    1.56693e+03   -4.46402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15976e+03    1.50741e+05    7.92518e+05   -4.43397e+04   -5.76406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20771e+04   -4.77455e+06    9.38822e+05   -3.83573e+06   -3.73353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.00812e+02   -3.93763e+01    4.54137e-06

           Step           Time
       24495000    48990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49895e+03    2.59520e+04    1.76619e+04    1.59194e+03   -4.26797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13352e+03    1.51125e+05    7.93061e+05   -4.43703e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20390e+04   -4.77727e+06    9.37471e+05   -3.83980e+06   -3.73349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.01088e+02   -5.25715e+01    4.70379e-06

           Step           Time
       24500000    49000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35576e+03    2.59341e+04    1.78239e+04    1.62054e+03   -4.22172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35132e+03    1.51109e+05    7.95511e+05   -4.44512e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21324e+04   -4.77502e+06    9.36454e+05   -3.83857e+06   -3.73348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.01821e+02    3.68458e+01    4.61637e-06

           Step           Time
       24505000    49010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31323e+03    2.59451e+04    1.79712e+04    1.64446e+03   -4.23037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22788e+03    1.50607e+05    7.96470e+05   -4.43801e+04   -5.76650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22449e+04   -4.77269e+06    9.34406e+05   -3.83829e+06   -3.73349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.01177e+02    4.29996e+01    4.89178e-06

           Step           Time
       24510000    49020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53914e+03    2.63287e+04    1.77574e+04    1.59150e+03   -4.29109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00989e+03    1.50681e+05    7.93790e+05   -4.43935e+04   -5.76547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21740e+04   -4.77428e+06    9.37289e+05   -3.83699e+06   -3.73342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01298e+02   -3.04014e+01    4.70571e-06

           Step           Time
       24515000    49030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74882e+03    2.57014e+04    1.77446e+04    1.58119e+03   -4.37272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32338e+03    1.50955e+05    7.94962e+05   -4.43463e+04   -5.76862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21762e+04   -4.77615e+06    9.36865e+05   -3.83929e+06   -3.73336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.00871e+02   -2.06923e+01    4.66340e-06

           Step           Time
       24520000    49040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39158e+03    2.55910e+04    1.76447e+04    1.68949e+03   -4.34165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31753e+03    1.50847e+05    7.96979e+05   -4.44198e+04   -5.77223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21445e+04   -4.77839e+06    9.34487e+05   -3.84390e+06   -3.73334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.01537e+02    9.28107e+00    4.63684e-06

           Step           Time
       24525000    49050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33715e+03    2.58192e+04    1.77056e+04    1.60581e+03   -4.37757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20308e+03    1.51610e+05    7.92853e+05   -4.43063e+04   -5.76351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23169e+04   -4.77274e+06    9.36386e+05   -3.83635e+06   -3.73335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.00509e+02   -4.85105e+01    4.65525e-06

           Step           Time
       24530000    49060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31419e+03    2.63135e+04    1.77711e+04    1.55220e+03   -4.41367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14424e+03    1.50236e+05    7.96552e+05   -4.44758e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18765e+04   -4.78093e+06    9.35307e+05   -3.84562e+06   -3.73330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.02044e+02    2.98318e+01    4.69873e-06

           Step           Time
       24535000    49070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66808e+03    2.60914e+04    1.77172e+04    1.64179e+03   -4.38251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19944e+03    1.51029e+05    7.97582e+05   -4.44399e+04   -5.76989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20220e+04   -4.77476e+06    9.38487e+05   -3.83628e+06   -3.73327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.01719e+02    3.22467e+01    4.81462e-06

           Step           Time
       24540000    49080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22614e+03    2.58446e+04    1.75746e+04    1.68820e+03   -4.16992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06157e+03    1.51340e+05    7.95069e+05   -4.43756e+04   -5.76941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19814e+04   -4.77717e+06    9.35600e+05   -3.84157e+06   -3.73326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.01136e+02   -3.43370e+01    4.58008e-06

Writing checkpoint, step 24541200 at Mon Mar 25 10:36:56 2024


           Step           Time
       24545000    49090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63222e+03    2.60852e+04    1.77135e+04    1.69629e+03   -4.27941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03712e+03    1.50368e+05    7.97589e+05   -4.43886e+04   -5.77292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20173e+04   -4.77845e+06    9.38872e+05   -3.83958e+06   -3.73323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.01254e+02    1.97932e+00    4.76914e-06

           Step           Time
       24550000    49100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25481e+03    2.61836e+04    1.77244e+04    1.61910e+03   -4.30487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33658e+03    1.50980e+05    7.99681e+05   -4.44150e+04   -5.77440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20309e+04   -4.77731e+06    9.39383e+05   -3.83793e+06   -3.73324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13903e+02   -2.01493e+02    6.88906e+01    4.77941e-06

           Step           Time
       24555000    49110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39928e+03    2.64331e+04    1.75500e+04    1.63935e+03   -4.35702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23073e+03    1.50845e+05    7.95839e+05   -4.43530e+04   -5.76724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21955e+04   -4.77382e+06    9.38227e+05   -3.83560e+06   -3.73313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.00932e+02    1.96642e+00    4.68643e-06

           Step           Time
       24560000    49120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33142e+03    2.59306e+04    1.78708e+04    1.54352e+03   -4.23899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02377e+03    1.50780e+05    7.96369e+05   -4.42835e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21345e+04   -4.77809e+06    9.36271e+05   -3.84182e+06   -3.73316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.00303e+02   -5.26044e+01    4.53944e-06

           Step           Time
       24565000    49130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46685e+03    2.58902e+04    1.76256e+04    1.61942e+03   -4.33250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95780e+03    1.50927e+05    7.99803e+05   -4.44065e+04   -5.77676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21610e+04   -4.78005e+06    9.34279e+05   -3.84577e+06   -3.73313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.01416e+02    1.25929e+01    4.74914e-06

           Step           Time
       24570000    49140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56227e+03    2.61623e+04    1.76007e+04    1.57081e+03   -4.31637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02383e+03    1.50308e+05    8.02636e+05   -4.44242e+04   -5.77684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22476e+04   -4.77747e+06    9.38024e+05   -3.83944e+06   -3.73308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.01577e+02    6.37166e+01    4.57502e-06

           Step           Time
       24575000    49150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47156e+03    2.60477e+04    1.77404e+04    1.63943e+03   -4.34973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23340e+03    1.51222e+05    7.96696e+05   -4.43767e+04   -5.76971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19277e+04   -4.77546e+06    9.36392e+05   -3.83907e+06   -3.73310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.01146e+02    3.38722e+00    4.73718e-06

           Step           Time
       24580000    49160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21153e+03    2.61469e+04    1.77797e+04    1.61949e+03   -4.36447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24932e+03    1.50798e+05    7.98711e+05   -4.43987e+04   -5.77451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19804e+04   -4.77878e+06    9.37090e+05   -3.84169e+06   -3.73303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.01345e+02    3.77636e+01    4.72265e-06

           Step           Time
       24585000    49170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60529e+03    2.60181e+04    1.77738e+04    1.60719e+03   -4.31319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10759e+03    1.50076e+05    8.00516e+05   -4.44130e+04   -5.77703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22960e+04   -4.77975e+06    9.39092e+05   -3.84066e+06   -3.73304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13806e+02   -2.01475e+02    4.19379e+01    4.66571e-06

           Step           Time
       24590000    49180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63992e+03    2.64984e+04    1.76900e+04    1.55473e+03   -4.23050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99339e+03    1.51044e+05    7.91465e+05   -4.44031e+04   -5.76137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19403e+04   -4.77218e+06    9.40149e+05   -3.83203e+06   -3.73297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14159e+02   -2.01386e+02   -8.10209e+01    4.59678e-06

           Step           Time
       24595000    49190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05582e+03    2.58625e+04    1.76671e+04    1.68690e+03   -4.10643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13439e+03    1.51086e+05    7.97234e+05   -4.44101e+04   -5.77132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22284e+04   -4.77689e+06    9.34496e+05   -3.84239e+06   -3.73298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.01449e+02    3.11163e+01    4.68899e-06

           Step           Time
       24600000    49200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26178e+03    2.56569e+04    1.78403e+04    1.69290e+03   -4.33408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18391e+03    1.51275e+05    7.95123e+05   -4.44093e+04   -5.76906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21758e+04   -4.77659e+06    9.37930e+05   -3.83866e+06   -3.73292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.01441e+02   -3.90479e+00    4.92473e-06

           Step           Time
       24605000    49210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51389e+03    2.58503e+04    1.77178e+04    1.63593e+03   -4.33024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19752e+03    1.51016e+05    7.99383e+05   -4.44236e+04   -5.77414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21737e+04   -4.77741e+06    9.36833e+05   -3.84057e+06   -3.73288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.01571e+02    4.08171e+01    4.74471e-06

           Step           Time
       24610000    49220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20950e+03    2.56350e+04    1.78356e+04    1.67756e+03   -4.39545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34239e+03    1.51059e+05    7.94130e+05   -4.44205e+04   -5.76904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20231e+04   -4.77794e+06    9.36018e+05   -3.84193e+06   -3.73294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.01543e+02   -4.19881e+01    4.58602e-06

           Step           Time
       24615000    49230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67239e+03    2.60260e+04    1.78529e+04    1.56243e+03   -4.39789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20520e+03    1.50970e+05    7.90340e+05   -4.43622e+04   -5.75860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24467e+04   -4.77028e+06    9.35702e+05   -3.83458e+06   -3.73287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.01015e+02   -7.80511e+01    4.71558e-06

           Step           Time
       24620000    49240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37742e+03    2.59891e+04    1.75618e+04    1.58986e+03   -4.28895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20902e+03    1.50817e+05    7.93466e+05   -4.44305e+04   -5.76798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21404e+04   -4.77755e+06    9.35948e+05   -3.84160e+06   -3.73285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.01634e+02   -2.26197e+01    4.65146e-06

           Step           Time
       24625000    49250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18987e+03    2.58674e+04    1.77835e+04    1.62937e+03   -4.32767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26900e+03    1.50892e+05    7.98104e+05   -4.43994e+04   -5.77455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21402e+04   -4.77940e+06    9.37524e+05   -3.84188e+06   -3.73280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.01352e+02    2.14109e+01    4.71889e-06

           Step           Time
       24630000    49260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38967e+03    2.61405e+04    1.79804e+04    1.64734e+03   -4.50693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11978e+03    1.50650e+05    7.99569e+05   -4.43941e+04   -5.77202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21734e+04   -4.77525e+06    9.37230e+05   -3.83802e+06   -3.73274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.01303e+02    3.97046e+01    4.69998e-06

           Step           Time
       24635000    49270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22545e+03    2.59530e+04    1.77762e+04    1.59833e+03   -4.32083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25277e+03    1.50760e+05    7.95700e+05   -4.44298e+04   -5.76962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22440e+04   -4.77686e+06    9.33078e+05   -3.84378e+06   -3.73275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.01627e+02    2.39295e+01    4.66939e-06

           Step           Time
       24640000    49280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29727e+03    2.63921e+04    1.79207e+04    1.67430e+03   -4.40927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98872e+03    1.50773e+05    7.95892e+05   -4.44211e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22058e+04   -4.77902e+06    9.38799e+05   -3.84022e+06   -3.73272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.01548e+02   -1.63747e+01    4.64283e-06

           Step           Time
       24645000    49290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32632e+03    2.62730e+04    1.78604e+04    1.59512e+03   -4.37172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24642e+03    1.51052e+05    7.92590e+05   -4.43879e+04   -5.76493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23413e+04   -4.77440e+06    9.35693e+05   -3.83871e+06   -3.73274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.01247e+02   -3.62947e+01    4.81974e-06

           Step           Time
       24650000    49300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44878e+03    2.59948e+04    1.77441e+04    1.63495e+03   -4.43299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13133e+03    1.50490e+05    7.95734e+05   -4.43714e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23421e+04   -4.77989e+06    9.32905e+05   -3.84699e+06   -3.73265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11738e+02   -2.01098e+02   -6.96077e+01    4.58484e-06

           Step           Time
       24655000    49310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58751e+03    2.56650e+04    1.76157e+04    1.54840e+03   -4.40419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02559e+03    1.50975e+05    7.95964e+05   -4.43488e+04   -5.76998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18894e+04   -4.77746e+06    9.36429e+05   -3.84103e+06   -3.73272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.00894e+02   -5.53900e+01    4.71499e-06

           Step           Time
       24660000    49320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43217e+03    2.57992e+04    1.77063e+04    1.53834e+03   -4.36481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28450e+03    1.50969e+05    7.93495e+05   -4.44548e+04   -5.76785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21717e+04   -4.77727e+06    9.36211e+05   -3.84106e+06   -3.73269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.01854e+02   -1.67848e+01    4.74783e-06

           Step           Time
       24665000    49330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40231e+03    2.62302e+04    1.77966e+04    1.65101e+03   -4.36520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08021e+03    1.50863e+05    7.95906e+05   -4.43802e+04   -5.76823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21462e+04   -4.77490e+06    9.39039e+05   -3.83586e+06   -3.73270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.01178e+02   -1.89232e+01    4.66136e-06

           Step           Time
       24670000    49340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42770e+03    2.56560e+04    1.77214e+04    1.62275e+03   -4.34339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18474e+03    1.51234e+05    7.93662e+05   -4.43500e+04   -5.76792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20284e+04   -4.77708e+06    9.36071e+05   -3.84101e+06   -3.73267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.00904e+02   -7.92890e+01    4.68339e-06

           Step           Time
       24675000    49350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45903e+03    2.65349e+04    1.78447e+04    1.53908e+03   -4.55259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03845e+03    1.51065e+05    7.93352e+05   -4.43186e+04   -5.76327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22955e+04   -4.77202e+06    9.35949e+05   -3.83607e+06   -3.73255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.00620e+02   -7.18422e+01    4.66273e-06

           Step           Time
       24680000    49360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37180e+03    2.58887e+04    1.74984e+04    1.64791e+03   -4.43483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13494e+03    1.50706e+05    7.94219e+05   -4.44289e+04   -5.77047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22397e+04   -4.77962e+06    9.32944e+05   -3.84668e+06   -3.73259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11751e+02   -2.01619e+02   -5.64679e+01    4.65268e-06

           Step           Time
       24685000    49370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60648e+03    2.62476e+04    1.78503e+04    1.59850e+03   -4.45328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07161e+03    1.50385e+05    7.97553e+05   -4.44469e+04   -5.77174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22447e+04   -4.77708e+06    9.37471e+05   -3.83961e+06   -3.73255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.01782e+02    2.76028e+01    4.74626e-06

           Step           Time
       24690000    49380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60123e+03    2.59750e+04    1.76984e+04    1.59761e+03   -4.33044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08010e+03    1.50980e+05    7.97627e+05   -4.44657e+04   -5.77443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19200e+04   -4.77975e+06    9.37503e+05   -3.84225e+06   -3.73255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.01953e+02   -1.25592e+01    4.70923e-06

           Step           Time
       24695000    49390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75521e+03    2.61305e+04    1.77811e+04    1.49298e+03   -4.28504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16837e+03    1.50834e+05    7.99263e+05   -4.43912e+04   -5.77360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23500e+04   -4.77651e+06    9.37686e+05   -3.83882e+06   -3.73249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01277e+02    3.28682e+01    4.75789e-06

           Step           Time
       24700000    49400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50020e+03    2.61951e+04    1.78275e+04    1.63195e+03   -4.31587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22066e+03    1.51047e+05    7.97671e+05   -4.44793e+04   -5.77433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23157e+04   -4.77872e+06    9.39818e+05   -3.83890e+06   -3.73246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14048e+02   -2.02077e+02    6.25936e+01    4.69238e-06

           Step           Time
       24705000    49410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25013e+03    2.61509e+04    1.77122e+04    1.64122e+03   -4.37067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24291e+03    1.51625e+05    7.96314e+05   -4.44111e+04   -5.77090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18694e+04   -4.77688e+06    9.34166e+05   -3.84271e+06   -3.73243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.01458e+02    9.98515e+00    4.76885e-06

           Step           Time
       24710000    49420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52916e+03    2.59245e+04    1.76036e+04    1.63256e+03   -4.34198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23160e+03    1.50865e+05    7.98585e+05   -4.44089e+04   -5.77451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22044e+04   -4.77868e+06    9.34543e+05   -3.84414e+06   -3.73242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.01438e+02    3.36149e+01    4.68766e-06

           Step           Time
       24715000    49430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50904e+03    2.59404e+04    1.74481e+04    1.53479e+03   -4.34920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14330e+03    1.51087e+05    7.95613e+05   -4.43863e+04   -5.77021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22591e+04   -4.77742e+06    9.34013e+05   -3.84340e+06   -3.73241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.01233e+02   -9.52167e+00    4.71317e-06

           Step           Time
       24720000    49440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45196e+03    2.62260e+04    1.76147e+04    1.64403e+03   -4.42635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11473e+03    1.51270e+05    7.98274e+05   -4.44302e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21559e+04   -4.77706e+06    9.36829e+05   -3.84024e+06   -3.73240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.01631e+02    1.68418e+01    4.54534e-06

           Step           Time
       24725000    49450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52818e+03    2.64831e+04    1.75599e+04    1.59971e+03   -4.30540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10593e+03    1.50757e+05    7.97847e+05   -4.44292e+04   -5.77117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25033e+04   -4.77552e+06    9.37538e+05   -3.83798e+06   -3.73241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.01622e+02    3.68892e+01    4.59133e-06

           Step           Time
       24730000    49460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37290e+03    2.57349e+04    1.76870e+04    1.66481e+03   -4.30330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19516e+03    1.51179e+05    7.92217e+05   -4.43719e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21036e+04   -4.77510e+06    9.37704e+05   -3.83739e+06   -3.73238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01103e+02   -2.90419e+01    4.86036e-06

           Step           Time
       24735000    49470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95517e+03    2.61912e+04    1.78737e+04    1.58855e+03   -4.29740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00966e+03    1.51074e+05    7.95769e+05   -4.43459e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23984e+04   -4.77386e+06    9.38672e+05   -3.83519e+06   -3.73235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.00867e+02   -5.57976e+01    4.93009e-06

           Step           Time
       24740000    49480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63817e+03    2.65337e+04    1.76673e+04    1.62621e+03   -4.29733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98532e+03    1.50578e+05    7.97489e+05   -4.44177e+04   -5.77321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24283e+04   -4.77798e+06    9.38070e+05   -3.83991e+06   -3.73235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.01518e+02   -1.07828e+00    4.73792e-06

Writing checkpoint, step 24741100 at Mon Mar 25 10:51:56 2024


           Step           Time
       24745000    49490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68990e+03    2.62449e+04    1.79099e+04    1.72015e+03   -4.43650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07283e+03    1.50804e+05    7.94751e+05   -4.43961e+04   -5.76742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22739e+04   -4.77479e+06    9.36829e+05   -3.83796e+06   -3.73230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.01322e+02   -1.28238e+01    4.71246e-06

           Step           Time
       24750000    49500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54008e+03    2.61025e+04    1.78068e+04    1.57917e+03   -4.37969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16403e+03    1.50824e+05    7.97789e+05   -4.44055e+04   -5.77027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20658e+04   -4.77518e+06    9.36551e+05   -3.83863e+06   -3.73229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.01407e+02    2.66785e+01    4.82771e-06

           Step           Time
       24755000    49510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08243e+03    2.60271e+04    1.77741e+04    1.59445e+03   -4.47623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17796e+03    1.51470e+05    7.98865e+05   -4.44620e+04   -5.77808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18665e+04   -4.78216e+06    9.35890e+05   -3.84627e+06   -3.73227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.01920e+02    3.23389e+01    4.63329e-06

           Step           Time
       24760000    49520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34442e+03    2.61023e+04    1.76660e+04    1.67841e+03   -4.45924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20196e+03    1.51149e+05    7.98366e+05   -4.45017e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22913e+04   -4.77762e+06    9.36170e+05   -3.84145e+06   -3.73218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.02280e+02    6.93812e+01    4.73047e-06

           Step           Time
       24765000    49530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24617e+03    2.57849e+04    1.78139e+04    1.64269e+03   -4.43756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28182e+03    1.51523e+05    7.93145e+05   -4.43800e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18735e+04   -4.77747e+06    9.33916e+05   -3.84355e+06   -3.73218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.01176e+02   -4.18223e+01    4.73850e-06

           Step           Time
       24770000    49540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33049e+03    2.60537e+04    1.79151e+04    1.64990e+03   -4.32829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12746e+03    1.50814e+05    7.99804e+05   -4.43780e+04   -5.77291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21924e+04   -4.77573e+06    9.37683e+05   -3.83804e+06   -3.73218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.01158e+02    4.22740e+01    4.80465e-06

           Step           Time
       24775000    49550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28531e+03    2.57130e+04    1.77872e+04    1.54936e+03   -4.37424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36032e+03    1.51320e+05    7.96645e+05   -4.43438e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17088e+04   -4.77522e+06    9.38900e+05   -3.83632e+06   -3.73222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.00848e+02   -2.65347e+00    4.71273e-06

           Step           Time
       24780000    49560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17676e+03    2.58062e+04    1.76527e+04    1.64456e+03   -4.33688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23500e+03    1.50954e+05    7.97046e+05   -4.44213e+04   -5.77413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23972e+04   -4.77998e+06    9.34752e+05   -3.84522e+06   -3.73218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12355e+02   -2.01551e+02   -9.52637e-01    4.72530e-06

           Step           Time
       24785000    49570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50522e+03    2.60891e+04    1.75652e+04    1.64955e+03   -4.41596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14014e+03    1.50398e+05    7.97828e+05   -4.43916e+04   -5.76953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77499e+06    9.36503e+05   -3.83849e+06   -3.73208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.01281e+02    5.65642e+00    4.73568e-06

           Step           Time
       24790000    49580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49116e+03    2.60348e+04    1.78855e+04    1.60795e+03   -4.41945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01472e+03    1.50607e+05    7.95584e+05   -4.43938e+04   -5.76770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22243e+04   -4.77506e+06    9.39283e+05   -3.83578e+06   -3.73216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.01301e+02   -2.14435e+00    4.72826e-06

           Step           Time
       24795000    49590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42164e+03    2.62234e+04    1.73950e+04    1.60052e+03   -4.35298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22766e+03    1.50947e+05    7.95158e+05   -4.43772e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20839e+04   -4.77568e+06    9.38044e+05   -3.83764e+06   -3.73210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.01151e+02   -1.04623e+01    4.70028e-06

           Step           Time
       24800000    49600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34393e+03    2.55138e+04    1.77922e+04    1.61730e+03   -4.32471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27238e+03    1.51228e+05    7.99076e+05   -4.44113e+04   -5.77395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19771e+04   -4.77787e+06    9.36609e+05   -3.84126e+06   -3.73206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01460e+02    4.91329e+01    4.79334e-06

           Step           Time
       24805000    49610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18016e+03    2.62449e+04    1.77046e+04    1.60893e+03   -4.29236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26505e+03    1.50806e+05    7.92894e+05   -4.43647e+04   -5.76219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19895e+04   -4.77215e+06    9.37713e+05   -3.83444e+06   -3.73206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.01038e+02   -1.35797e+01    4.86565e-06

           Step           Time
       24810000    49620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51155e+03    2.60537e+04    1.77765e+04    1.60862e+03   -4.39032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26977e+03    1.50870e+05    8.00483e+05   -4.43792e+04   -5.77279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23418e+04   -4.77464e+06    9.37175e+05   -3.83747e+06   -3.73200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.01169e+02    5.96726e+01    4.75846e-06

           Step           Time
       24815000    49630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34489e+03    2.61040e+04    1.75611e+04    1.57183e+03   -4.32054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15565e+03    1.50919e+05    7.93284e+05   -4.44197e+04   -5.76446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22116e+04   -4.77405e+06    9.35534e+05   -3.83851e+06   -3.73196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.01536e+02   -3.81657e+01    4.72200e-06

           Step           Time
       24820000    49640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43787e+03    2.59234e+04    1.76559e+04    1.68105e+03   -4.23170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16321e+03    1.51234e+05    7.96671e+05   -4.43409e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25175e+04   -4.77337e+06    9.36387e+05   -3.83698e+06   -3.73195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.00822e+02    2.96254e+01    4.75001e-06

           Step           Time
       24825000    49650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31881e+03    2.64689e+04    1.75942e+04    1.67473e+03   -4.39520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14145e+03    1.50461e+05    7.98593e+05   -4.44687e+04   -5.77640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18818e+04   -4.78113e+06    9.36561e+05   -3.84457e+06   -3.73188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01980e+02    1.50979e+01    4.81011e-06

           Step           Time
       24830000    49660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58547e+03    2.59446e+04    1.76641e+04    1.51910e+03   -4.45636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18742e+03    1.50931e+05    7.99651e+05   -4.43962e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17945e+04   -4.77619e+06    9.33759e+05   -3.84243e+06   -3.73189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.01323e+02    3.14568e+01    4.64842e-06

           Step           Time
       24835000    49670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68039e+03    2.62522e+04    1.75828e+04    1.63229e+03   -4.50319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14433e+03    1.50490e+05    7.93617e+05   -4.43583e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23347e+04   -4.77594e+06    9.37051e+05   -3.83889e+06   -3.73183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.00979e+02   -4.96374e+01    4.77280e-06

           Step           Time
       24840000    49680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38464e+03    2.60251e+04    1.78372e+04    1.57644e+03   -4.42423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06996e+03    1.50485e+05    7.93904e+05   -4.43862e+04   -5.76627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22163e+04   -4.77558e+06    9.33817e+05   -3.84176e+06   -3.73181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12043e+02   -2.01232e+02   -5.73288e+01    4.78311e-06

           Step           Time
       24845000    49690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46836e+03    2.61020e+04    1.76677e+04    1.55392e+03   -4.46480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09547e+03    1.50382e+05    7.94580e+05   -4.43307e+04   -5.76578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19757e+04   -4.77475e+06    9.34422e+05   -3.84033e+06   -3.73177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.00730e+02   -5.20779e+01    4.77261e-06

           Step           Time
       24850000    49700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32843e+03    2.60611e+04    1.76477e+04    1.50695e+03   -4.22797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22573e+03    1.50460e+05    7.99993e+05   -4.44058e+04   -5.77399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24266e+04   -4.77698e+06    9.38632e+05   -3.83834e+06   -3.73177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.01410e+02    5.00708e+01    4.86422e-06

           Step           Time
       24855000    49710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53597e+03    2.60599e+04    1.77529e+04    1.60285e+03   -4.32396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21172e+03    1.51331e+05    7.95320e+05   -4.43318e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21625e+04   -4.77426e+06    9.38335e+05   -3.83592e+06   -3.73177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.00739e+02   -4.37447e+01    4.83539e-06

           Step           Time
       24860000    49720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34374e+03    2.57467e+04    1.77685e+04    1.70593e+03   -4.32643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22750e+03    1.50826e+05    7.93863e+05   -4.44264e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22977e+04   -4.77993e+06    9.36128e+05   -3.84380e+06   -3.73176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.01596e+02   -3.04437e+01    4.80451e-06

           Step           Time
       24865000    49730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67615e+03    2.62532e+04    1.76763e+04    1.55819e+03   -4.39844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06353e+03    1.50478e+05    7.99523e+05   -4.44074e+04   -5.77397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22100e+04   -4.77734e+06    9.39818e+05   -3.83752e+06   -3.73172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14048e+02   -2.01425e+02    1.81039e+01    5.04618e-06

           Step           Time
       24870000    49740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38025e+03    2.63710e+04    1.78547e+04    1.60314e+03   -4.37633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96349e+03    1.50121e+05    7.95293e+05   -4.43892e+04   -5.76655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21936e+04   -4.77453e+06    9.36771e+05   -3.83776e+06   -3.73174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01260e+02   -1.99439e+01    4.88922e-06

           Step           Time
       24875000    49750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59153e+03    2.57922e+04    1.77517e+04    1.63913e+03   -4.25998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17799e+03    1.51106e+05    7.99684e+05   -4.44689e+04   -5.77546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.16746e+04   -4.77878e+06    9.35901e+05   -3.84287e+06   -3.73167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01982e+02    6.95573e+01    4.68488e-06

           Step           Time
       24880000    49760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20061e+03    2.58079e+04    1.77976e+04    1.52031e+03   -4.33390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07081e+03    1.51262e+05    7.94306e+05   -4.43912e+04   -5.76805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25113e+04   -4.77629e+06    9.35285e+05   -3.84101e+06   -3.73173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01277e+02   -2.65247e+01    4.92927e-06

           Step           Time
       24885000    49770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40082e+03    2.62782e+04    1.78653e+04    1.64075e+03   -4.44025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21722e+03    1.51250e+05    7.94330e+05   -4.43673e+04   -5.76751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24473e+04   -4.77489e+06    9.37556e+05   -3.83733e+06   -3.73165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.01061e+02   -3.46766e+01    4.84072e-06

           Step           Time
       24890000    49780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15112e+03    2.64258e+04    1.78748e+04    1.61504e+03   -4.36903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30441e+03    1.50745e+05    7.97119e+05   -4.43942e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21506e+04   -4.77775e+06    9.37105e+05   -3.84065e+06   -3.73160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.01305e+02   -6.19331e+00    4.82406e-06

           Step           Time
       24895000    49790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53375e+03    2.59364e+04    1.77909e+04    1.62428e+03   -4.38197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17008e+03    1.51317e+05    7.99437e+05   -4.43926e+04   -5.77502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22872e+04   -4.77769e+06    9.35276e+05   -3.84242e+06   -3.73157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.01290e+02    1.64414e+01    4.80666e-06

           Step           Time
       24900000    49800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20650e+03    2.62616e+04    1.78048e+04    1.53616e+03   -4.32991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35671e+03    1.50398e+05    7.93119e+05   -4.43603e+04   -5.76394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22395e+04   -4.77371e+06    9.35760e+05   -3.83795e+06   -3.73162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.00998e+02   -3.29594e+01    4.91692e-06

           Step           Time
       24905000    49810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19033e+03    2.62754e+04    1.76912e+04    1.60709e+03   -4.32933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19460e+03    1.50828e+05    7.96194e+05   -4.43539e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20663e+04   -4.77820e+06    9.37903e+05   -3.84030e+06   -3.73152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.00940e+02   -1.43906e+01    4.77381e-06

           Step           Time
       24910000    49820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42611e+03    2.58407e+04    1.76797e+04    1.56068e+03   -4.35239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16961e+03    1.50996e+05    7.97686e+05   -4.44197e+04   -5.77533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21222e+04   -4.78062e+06    9.39465e+05   -3.84115e+06   -3.73154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.01536e+02    4.63445e+00    4.97284e-06

           Step           Time
       24915000    49830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63307e+03    2.57503e+04    1.77139e+04    1.64909e+03   -4.22684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00476e+03    1.50994e+05    7.97536e+05   -4.43891e+04   -5.77220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21711e+04   -4.77736e+06    9.38158e+05   -3.83921e+06   -3.73154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.01258e+02   -3.01869e+01    4.75812e-06

           Step           Time
       24920000    49840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65230e+03    2.61079e+04    1.76895e+04    1.56620e+03   -4.44099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19099e+03    1.50586e+05    7.95811e+05   -4.44783e+04   -5.77114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21874e+04   -4.77827e+06    9.38810e+05   -3.83946e+06   -3.73154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.02067e+02    4.04587e+00    4.81358e-06

           Step           Time
       24925000    49850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46677e+03    2.58437e+04    1.76009e+04    1.60140e+03   -4.29214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99015e+03    1.50716e+05    7.95120e+05   -4.43909e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24323e+04   -4.77851e+06    9.36542e+05   -3.84196e+06   -3.73154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.01274e+02   -5.80148e+01    4.78070e-06

           Step           Time
       24930000    49860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42261e+03    2.64319e+04    1.77316e+04    1.66281e+03   -4.25046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01744e+03    1.50850e+05    8.00542e+05   -4.44451e+04   -5.77583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20570e+04   -4.77781e+06    9.39212e+05   -3.83860e+06   -3.73140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.01766e+02    6.38356e+01    4.82921e-06

           Step           Time
       24935000    49870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54502e+03    2.58334e+04    1.76348e+04    1.65301e+03   -4.36554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04064e+03    1.51095e+05    7.92961e+05   -4.44114e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22325e+04   -4.77754e+06    9.36758e+05   -3.84078e+06   -3.73139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.01460e+02   -3.48442e+01    4.73067e-06

           Step           Time
       24940000    49880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34686e+03    2.56844e+04    1.77360e+04    1.62294e+03   -4.30457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16751e+03    1.50750e+05    7.96807e+05   -4.43578e+04   -5.76915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20912e+04   -4.77561e+06    9.38540e+05   -3.83707e+06   -3.73141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.00976e+02   -3.63621e+01    4.74654e-06

Writing checkpoint, step 24940200 at Mon Mar 25 11:06:56 2024


           Step           Time
       24945000    49890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53978e+03    2.64417e+04    1.75327e+04    1.61580e+03   -4.36114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11461e+03    1.50400e+05    7.96424e+05   -4.44650e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22968e+04   -4.77467e+06    9.39950e+05   -3.83472e+06   -3.73136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14092e+02   -2.01947e+02    3.14260e+01    4.95627e-06

           Step           Time
       24950000    49900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63874e+03    2.65075e+04    1.77030e+04    1.66207e+03   -4.31932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13972e+03    1.50923e+05    7.97478e+05   -4.43373e+04   -5.77226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26107e+04   -4.77625e+06    9.38070e+05   -3.83818e+06   -3.73126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.00790e+02   -7.07143e+00    4.91324e-06

           Step           Time
       24955000    49910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35837e+03    2.68701e+04    1.76620e+04    1.43272e+03   -4.38555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11833e+03    1.50651e+05    7.97385e+05   -4.43493e+04   -5.77266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19932e+04   -4.77792e+06    9.37004e+05   -3.84092e+06   -3.73130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.00898e+02   -1.97246e+01    4.82897e-06

           Step           Time
       24960000    49920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82536e+03    2.58122e+04    1.77778e+04    1.64409e+03   -4.40016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15763e+03    1.51653e+05    7.99075e+05   -4.44173e+04   -5.77125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23893e+04   -4.77373e+06    9.36118e+05   -3.83762e+06   -3.73129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01514e+02    2.65513e+01    4.87381e-06

           Step           Time
       24965000    49930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58792e+03    2.55719e+04    1.74956e+04    1.61137e+03   -4.32422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94369e+03    1.50998e+05    7.99855e+05   -4.44922e+04   -5.78008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22260e+04   -4.78360e+06    9.34057e+05   -3.84955e+06   -3.73124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.02193e+02    4.66278e+01    4.84419e-06

           Step           Time
       24970000    49940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30405e+03    2.60122e+04    1.77431e+04    1.48802e+03   -4.39500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09998e+03    1.51228e+05    7.96077e+05   -4.43512e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20250e+04   -4.77673e+06    9.37896e+05   -3.83884e+06   -3.73126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.00916e+02    2.22354e+01    4.77697e-06

           Step           Time
       24975000    49950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57744e+03    2.62481e+04    1.77657e+04    1.62403e+03   -4.32256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14738e+03    1.50760e+05    7.94197e+05   -4.43611e+04   -5.76828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24067e+04   -4.77623e+06    9.38396e+05   -3.83784e+06   -3.73115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.01005e+02   -4.54803e+01    4.78105e-06

           Step           Time
       24980000    49960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57479e+03    2.59693e+04    1.77234e+04    1.55358e+03   -4.39280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31151e+03    1.51379e+05    7.93179e+05   -4.44431e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20464e+04   -4.77747e+06    9.35375e+05   -3.84209e+06   -3.73115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.01747e+02   -2.62541e+01    4.85698e-06

           Step           Time
       24985000    49970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56819e+03    2.63840e+04    1.77279e+04    1.50882e+03   -4.38502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97679e+03    1.50501e+05    7.94289e+05   -4.43803e+04   -5.76474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23991e+04   -4.77315e+06    9.36574e+05   -3.83658e+06   -3.73116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.01179e+02   -7.09117e+01    4.82419e-06

           Step           Time
       24990000    49980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61149e+03    2.60020e+04    1.77679e+04    1.58535e+03   -4.20497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02579e+03    1.51415e+05    7.94554e+05   -4.44016e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24327e+04   -4.77807e+06    9.33732e+05   -3.84434e+06   -3.73109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.01372e+02   -7.36220e+01    4.80682e-06

           Step           Time
       24995000    49990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99485e+03    2.63590e+04    1.78288e+04    1.74982e+03   -4.40708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31771e+03    1.50407e+05    7.95003e+05   -4.44340e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22390e+04   -4.77802e+06    9.36771e+05   -3.84125e+06   -3.73112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.01666e+02    6.13412e+00    4.78298e-06

           Step           Time
       25000000    50000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35657e+03    2.63224e+04    1.78029e+04    1.64970e+03   -4.43611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22145e+03    1.50617e+05    7.95392e+05   -4.43133e+04   -5.76704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23322e+04   -4.77410e+06    9.36239e+05   -3.83786e+06   -3.73108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.00572e+02   -3.09958e+01    4.86048e-06

           Step           Time
       25005000    50010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29144e+03    2.59758e+04    1.77274e+04    1.53446e+03   -4.35156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37412e+03    1.50564e+05    7.97474e+05   -4.44222e+04   -5.77315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21456e+04   -4.77884e+06    9.37166e+05   -3.84167e+06   -3.73104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.01559e+02    3.77851e+01    4.86791e-06

           Step           Time
       25010000    50020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70154e+03    2.59122e+04    1.76969e+04    1.62056e+03   -4.29777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10839e+03    1.50358e+05    7.93217e+05   -4.44993e+04   -5.76990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20432e+04   -4.78004e+06    9.35366e+05   -3.84468e+06   -3.73099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.02258e+02   -3.91554e+01    4.77174e-06

           Step           Time
       25015000    50030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75660e+03    2.59061e+04    1.77508e+04    1.63620e+03   -4.44558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17910e+03    1.50428e+05    7.99100e+05   -4.43937e+04   -5.77607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21398e+04   -4.78001e+06    9.37442e+05   -3.84257e+06   -3.73103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.01300e+02    2.16998e+01    4.80926e-06

           Step           Time
       25020000    50040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53218e+03    2.59377e+04    1.75151e+04    1.68730e+03   -4.33820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19439e+03    1.50296e+05    7.97418e+05   -4.44211e+04   -5.77362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22541e+04   -4.77954e+06    9.33445e+05   -3.84610e+06   -3.73097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11919e+02   -2.01548e+02    7.50609e+00    4.80931e-06

           Step           Time
       25025000    50050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34015e+03    2.65398e+04    1.77562e+04    1.65564e+03   -4.32982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99833e+03    1.49969e+05    7.95723e+05   -4.43647e+04   -5.76867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24868e+04   -4.77589e+06    9.36924e+05   -3.83897e+06   -3.73105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.01038e+02   -1.10040e+01    4.76418e-06

           Step           Time
       25030000    50060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56431e+03    2.55473e+04    1.78682e+04    1.63025e+03   -4.26955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22794e+03    1.50726e+05    7.95529e+05   -4.43448e+04   -5.76957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21621e+04   -4.77693e+06    9.35058e+05   -3.84187e+06   -3.73103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.00858e+02   -6.80264e+01    4.82541e-06

           Step           Time
       25035000    50070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48937e+03    2.62243e+04    1.77718e+04    1.70790e+03   -4.36610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17875e+03    1.50119e+05    7.97647e+05   -4.44163e+04   -5.76965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19751e+04   -4.77532e+06    9.34700e+05   -3.84061e+06   -3.73091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.01505e+02    1.88293e+01    4.94366e-06

           Step           Time
       25040000    50080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31321e+03    2.62006e+04    1.78590e+04    1.64022e+03   -4.39761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15383e+03    1.50516e+05    7.97792e+05   -4.43969e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24525e+04   -4.77654e+06    9.38888e+05   -3.83765e+06   -3.73094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.01329e+02    3.42114e+01    4.79635e-06

           Step           Time
       25045000    50090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29200e+03    2.60405e+04    1.76623e+04    1.56634e+03   -4.24408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18541e+03    1.50891e+05    7.98131e+05   -4.44668e+04   -5.76984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22278e+04   -4.77455e+06    9.38487e+05   -3.83607e+06   -3.73097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.01963e+02    7.66722e+01    4.91497e-06

           Step           Time
       25050000    50100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33523e+03    2.55586e+04    1.78712e+04    1.65435e+03   -4.34713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28530e+03    1.50891e+05    7.94339e+05   -4.43729e+04   -5.76810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20985e+04   -4.77679e+06    9.36168e+05   -3.84062e+06   -3.73086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.01112e+02   -2.64318e+01    4.71158e-06

           Step           Time
       25055000    50110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34446e+03    2.61978e+04    1.76632e+04    1.59180e+03   -4.28975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17677e+03    1.50448e+05    7.99773e+05   -4.44113e+04   -5.77527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20067e+04   -4.77877e+06    9.37759e+05   -3.84101e+06   -3.73088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.01459e+02    4.69865e+01    4.91734e-06

           Step           Time
       25060000    50120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42717e+03    2.61514e+04    1.76406e+04    1.56674e+03   -4.34653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15196e+03    1.50625e+05    7.96308e+05   -4.44442e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21399e+04   -4.77773e+06    9.36868e+05   -3.84086e+06   -3.73078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.01758e+02   -2.05606e+00    4.87379e-06

           Step           Time
       25065000    50130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29998e+03    2.62293e+04    1.76070e+04    1.60774e+03   -4.42815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18622e+03    1.50334e+05    7.95621e+05   -4.44118e+04   -5.77083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22714e+04   -4.77851e+06    9.35581e+05   -3.84293e+06   -3.73081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.01464e+02   -2.53725e+01    4.84889e-06

           Step           Time
       25070000    50140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60593e+03    2.64474e+04    1.77823e+04    1.70006e+03   -4.35690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27732e+03    1.50906e+05    7.96426e+05   -4.43927e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19441e+04   -4.77365e+06    9.37690e+05   -3.83596e+06   -3.73077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.01291e+02    2.93137e+01    5.02510e-06

           Step           Time
       25075000    50150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57097e+03    2.54900e+04    1.76654e+04    1.50005e+03   -4.17896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09110e+03    1.50465e+05    7.90348e+05   -4.43735e+04   -5.76209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22740e+04   -4.77524e+06    9.35228e+05   -3.84001e+06   -3.73082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.01117e+02   -9.76702e+01    4.85650e-06

           Step           Time
       25080000    50160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64673e+03    2.56549e+04    1.78277e+04    1.54221e+03   -4.27851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06725e+03    1.51206e+05    7.96569e+05   -4.43499e+04   -5.77013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23247e+04   -4.77592e+06    9.37282e+05   -3.83864e+06   -3.73080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.00903e+02   -2.54745e+01    5.01547e-06

           Step           Time
       25085000    50170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38022e+03    2.60977e+04    1.76774e+04    1.64068e+03   -4.40596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21923e+03    1.50899e+05    7.96895e+05   -4.43628e+04   -5.77140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23774e+04   -4.77698e+06    9.37830e+05   -3.83915e+06   -3.73072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.01020e+02   -1.21671e+01    4.73837e-06

           Step           Time
       25090000    50180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45789e+03    2.62403e+04    1.77065e+04    1.60324e+03   -4.21884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24416e+03    1.50629e+05    7.93568e+05   -4.43939e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20070e+04   -4.77595e+06    9.35590e+05   -3.84036e+06   -3.73073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.01302e+02   -1.82470e+01    4.75646e-06

           Step           Time
       25095000    50190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32928e+03    2.62685e+04    1.75930e+04    1.53051e+03   -4.32245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17495e+03    1.50648e+05    7.94441e+05   -4.44400e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22475e+04   -4.77543e+06    9.37381e+05   -3.83805e+06   -3.73075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.01720e+02    1.59094e+00    4.83455e-06

           Step           Time
       25100000    50200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33632e+03    2.58980e+04    1.76314e+04    1.57821e+03   -4.20155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08975e+03    1.50254e+05    7.98920e+05   -4.44723e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18446e+04   -4.77930e+06    9.32760e+05   -3.84654e+06   -3.73070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11690e+02   -2.02012e+02    7.67851e+00    4.75603e-06

           Step           Time
       25105000    50210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28688e+03    2.60642e+04    1.77286e+04    1.62693e+03   -4.30815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16899e+03    1.50810e+05    7.97844e+05   -4.44044e+04   -5.77412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21054e+04   -4.77919e+06    9.37916e+05   -3.84128e+06   -3.73065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.01397e+02    2.06177e+01    4.74675e-06

           Step           Time
       25110000    50220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31956e+03    2.62515e+04    1.77043e+04    1.68272e+03   -4.24513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25323e+03    1.50392e+05    7.92879e+05   -4.43929e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21689e+04   -4.77545e+06    9.36005e+05   -3.83944e+06   -3.73066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.01293e+02   -3.74392e+01    4.79240e-06

           Step           Time
       25115000    50230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73104e+03    2.62362e+04    1.76795e+04    1.61248e+03   -4.33165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88699e+03    1.50238e+05    7.94249e+05   -4.43887e+04   -5.76647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22630e+04   -4.77529e+06    9.39216e+05   -3.83608e+06   -3.73061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.01255e+02   -4.22181e+01    4.96197e-06

           Step           Time
       25120000    50240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56290e+03    2.65467e+04    1.75326e+04    1.60249e+03   -4.37779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99879e+03    1.50192e+05    7.94394e+05   -4.44484e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20580e+04   -4.77931e+06    9.36348e+05   -3.84296e+06   -3.73051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.01796e+02   -5.06710e+01    4.73389e-06

           Step           Time
       25125000    50250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40404e+03    2.58796e+04    1.77696e+04    1.49563e+03   -4.19681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07311e+03    1.51220e+05    7.95952e+05   -4.43384e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23990e+04   -4.77542e+06    9.33482e+05   -3.84194e+06   -3.73049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.00800e+02   -3.85631e+01    4.77643e-06

           Step           Time
       25130000    50260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32291e+03    2.62557e+04    1.75836e+04    1.64756e+03   -4.26931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20277e+03    1.50541e+05    7.99740e+05   -4.44789e+04   -5.77600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22223e+04   -4.77924e+06    9.35592e+05   -3.84365e+06   -3.73044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.02072e+02    7.57804e+01    4.78321e-06

           Step           Time
       25135000    50270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61728e+03    2.59433e+04    1.77364e+04    1.59260e+03   -4.26572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15649e+03    1.50883e+05    7.93915e+05   -4.43513e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23080e+04   -4.77826e+06    9.36080e+05   -3.84218e+06   -3.73048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.00916e+02   -7.32605e+01    4.76877e-06

           Step           Time
       25140000    50280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73838e+03    2.61755e+04    1.78423e+04    1.61419e+03   -4.24795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04383e+03    1.51171e+05    7.94481e+05   -4.44446e+04   -5.76448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77194e+06    9.36452e+05   -3.83549e+06   -3.73050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.01761e+02   -4.96744e+01    4.80929e-06

Writing checkpoint, step 25142400 at Mon Mar 25 11:21:56 2024


           Step           Time
       25145000    50290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63344e+03    2.61675e+04    1.77156e+04    1.69687e+03   -4.23469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96429e+03    1.50859e+05    7.96795e+05   -4.43980e+04   -5.77319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19713e+04   -4.77902e+06    9.36700e+05   -3.84232e+06   -3.73049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.01339e+02   -4.41061e+01    4.77642e-06

           Step           Time
       25150000    50300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07121e+03    2.54359e+04    1.77351e+04    1.46475e+03   -4.17120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21453e+03    1.51053e+05    7.97039e+05   -4.43594e+04   -5.77614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22097e+04   -4.78245e+06    9.35537e+05   -3.84691e+06   -3.73045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.00990e+02   -1.76943e+01    4.91603e-06

           Step           Time
       25155000    50310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61021e+03    2.65254e+04    1.75647e+04    1.71469e+03   -4.30452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11674e+03    1.50494e+05    7.97835e+05   -4.44210e+04   -5.77169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24322e+04   -4.77612e+06    9.38466e+05   -3.83766e+06   -3.73039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.01548e+02    4.77907e+01    4.91375e-06

           Step           Time
       25160000    50320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48936e+03    2.62207e+04    1.77905e+04    1.55446e+03   -4.31715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07034e+03    1.50471e+05    7.93708e+05   -4.43898e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23154e+04   -4.77653e+06    9.38956e+05   -3.83758e+06   -3.73042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.01265e+02   -4.28321e+01    5.00314e-06

           Step           Time
       25165000    50330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79808e+03    2.60964e+04    1.78161e+04    1.58577e+03   -4.30456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05637e+03    1.50818e+05    7.91622e+05   -4.44004e+04   -5.76356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24188e+04   -4.77405e+06    9.37074e+05   -3.83698e+06   -3.73029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.01361e+02   -7.22965e+01    4.93783e-06

           Step           Time
       25170000    50340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25145e+03    2.64850e+04    1.77417e+04    1.64399e+03   -4.26910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22592e+03    1.51280e+05    7.97654e+05   -4.44234e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21336e+04   -4.77487e+06    9.35900e+05   -3.83897e+06   -3.73028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01570e+02    3.62122e+01    4.81562e-06

           Step           Time
       25175000    50350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36665e+03    2.56533e+04    1.76759e+04    1.59782e+03   -4.15037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14746e+03    1.51398e+05    7.93692e+05   -4.43741e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22199e+04   -4.77544e+06    9.32531e+05   -3.84291e+06   -3.73022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.01122e+02   -4.49094e+01    4.82778e-06

           Step           Time
       25180000    50360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30832e+03    2.59889e+04    1.76719e+04    1.65778e+03   -4.27829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11698e+03    1.51663e+05    7.95702e+05   -4.44049e+04   -5.77494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23725e+04   -4.78114e+06    9.36224e+05   -3.84492e+06   -3.73015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.01401e+02   -3.27230e+01    4.93876e-06

           Step           Time
       25185000    50370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44422e+03    2.58323e+04    1.75896e+04    1.58394e+03   -4.26672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17658e+03    1.51262e+05    7.92119e+05   -4.43799e+04   -5.76533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22652e+04   -4.77570e+06    9.37590e+05   -3.83811e+06   -3.73018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.01175e+02   -3.74113e+01    4.97009e-06

           Step           Time
       25190000    50380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54538e+03    2.65387e+04    1.76411e+04    1.62097e+03   -4.25124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13736e+03    1.50685e+05    7.94716e+05   -4.43560e+04   -5.76723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21649e+04   -4.77479e+06    9.37259e+05   -3.83753e+06   -3.73017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.00958e+02   -4.25607e+01    4.72577e-06

           Step           Time
       25195000    50390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26829e+03    2.58073e+04    1.74676e+04    1.66872e+03   -4.24696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01707e+03    1.51026e+05    7.94393e+05   -4.43762e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19957e+04   -4.78097e+06    9.33491e+05   -3.84748e+06   -3.73017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.01142e+02   -6.36334e+01    4.80962e-06

           Step           Time
       25200000    50400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41134e+03    2.57107e+04    1.77966e+04    1.64793e+03   -4.31897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15247e+03    1.51036e+05    8.00087e+05   -4.43956e+04   -5.77539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20587e+04   -4.77820e+06    9.36567e+05   -3.84163e+06   -3.73012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.01317e+02    4.00473e+01    4.84149e-06

           Step           Time
       25205000    50410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37096e+03    2.59688e+04    1.76861e+04    1.62424e+03   -4.25785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07900e+03    1.51527e+05    7.99045e+05   -4.44407e+04   -5.77367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21935e+04   -4.77687e+06    9.35682e+05   -3.84119e+06   -3.73009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.01726e+02    2.07781e+01    4.86587e-06

           Step           Time
       25210000    50420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13707e+03    2.59668e+04    1.76931e+04    1.58494e+03   -4.32115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04445e+03    1.50834e+05    7.94453e+05   -4.44274e+04   -5.76902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21243e+04   -4.77793e+06    9.37731e+05   -3.84020e+06   -3.73010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.01606e+02   -5.79211e+00    4.82186e-06

           Step           Time
       25215000    50430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27929e+03    2.64489e+04    1.75823e+04    1.60727e+03   -4.31623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08796e+03    1.51136e+05    7.96024e+05   -4.44072e+04   -5.77505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20654e+04   -4.78154e+06    9.35641e+05   -3.84590e+06   -3.73003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.01422e+02   -7.96245e+00    4.76228e-06

           Step           Time
       25220000    50440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66824e+03    2.63747e+04    1.79729e+04    1.54660e+03   -4.42295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88298e+03    1.50921e+05    7.98805e+05   -4.43507e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22267e+04   -4.77367e+06    9.38264e+05   -3.83541e+06   -3.72998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.00911e+02   -1.07896e+00    4.82739e-06

           Step           Time
       25225000    50450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41460e+03    2.60231e+04    1.78275e+04    1.58109e+03   -4.43140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06978e+03    1.51143e+05    7.97728e+05   -4.44360e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20897e+04   -4.77689e+06    9.35151e+05   -3.84174e+06   -3.72999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.01684e+02    3.73314e+01    4.77103e-06

           Step           Time
       25230000    50460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49416e+03    2.59272e+04    1.74828e+04    1.61255e+03   -4.29789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01793e+03    1.51891e+05    7.92431e+05   -4.43570e+04   -5.76292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23194e+04   -4.77240e+06    9.35448e+05   -3.83695e+06   -3.72991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.00968e+02   -5.97791e+01    4.72324e-06

           Step           Time
       25235000    50470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49315e+03    2.60527e+04    1.76868e+04    1.59467e+03   -4.32853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18813e+03    1.51585e+05    7.94663e+05   -4.44240e+04   -5.77233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20058e+04   -4.77981e+06    9.38892e+05   -3.84092e+06   -3.72987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.01575e+02   -2.48686e+01    4.74094e-06

           Step           Time
       25240000    50480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53030e+03    2.65728e+04    1.78524e+04    1.62825e+03   -4.26375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97422e+03    1.50797e+05    7.91887e+05   -4.43867e+04   -5.76452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20628e+04   -4.77487e+06    9.37085e+05   -3.83779e+06   -3.72989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.01237e+02   -8.41553e+01    4.81104e-06

           Step           Time
       25245000    50490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26292e+03    2.67635e+04    1.77528e+04    1.57964e+03   -4.19021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10264e+03    1.51387e+05    8.00313e+05   -4.43804e+04   -5.77592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18071e+04   -4.77752e+06    9.36940e+05   -3.84058e+06   -3.72989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.01180e+02    6.15163e+01    4.78138e-06

           Step           Time
       25250000    50500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31082e+03    2.66797e+04    1.76874e+04    1.62198e+03   -4.36287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13901e+03    1.51512e+05    7.96619e+05   -4.43674e+04   -5.76908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24029e+04   -4.77384e+06    9.40564e+05   -3.83327e+06   -3.72988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14297e+02   -2.01062e+02   -6.44615e+00    4.92523e-06

           Step           Time
       25255000    50510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44154e+03    2.60671e+04    1.79751e+04    1.64622e+03   -4.38266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10709e+03    1.51418e+05    7.97400e+05   -4.43982e+04   -5.76935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21641e+04   -4.77391e+06    9.37227e+05   -3.83669e+06   -3.72985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01341e+02    3.04680e+01    4.89359e-06

           Step           Time
       25260000    50520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55620e+03    2.59962e+04    1.77978e+04    1.58537e+03   -4.33137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07727e+03    1.51470e+05    7.94896e+05   -4.44123e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21166e+04   -4.77685e+06    9.35432e+05   -3.84142e+06   -3.72987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.01469e+02   -2.71192e+01    4.84250e-06

           Step           Time
       25265000    50530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53510e+03    2.62029e+04    1.77315e+04    1.55200e+03   -4.25344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04821e+03    1.51559e+05    7.98473e+05   -4.44397e+04   -5.77439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19159e+04   -4.77806e+06    9.38483e+05   -3.83958e+06   -3.72981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.01717e+02    4.81627e+01    5.00700e-06

           Step           Time
       25270000    50540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32141e+03    2.63138e+04    1.77270e+04    1.71733e+03   -4.27992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12435e+03    1.50835e+05    7.96274e+05   -4.44578e+04   -5.76788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22036e+04   -4.77410e+06    9.37238e+05   -3.83686e+06   -3.72979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.01881e+02    3.87158e+01    4.86948e-06

           Step           Time
       25275000    50550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42608e+03    2.60084e+04    1.76644e+04    1.67485e+03   -4.31086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27247e+03    1.51059e+05    7.97083e+05   -4.43916e+04   -5.76766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20044e+04   -4.77317e+06    9.36177e+05   -3.83700e+06   -3.72981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.01281e+02    3.98071e+01    4.92883e-06

           Step           Time
       25280000    50560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44512e+03    2.60791e+04    1.76774e+04    1.56059e+03   -4.25378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11171e+03    1.50942e+05    7.97387e+05   -4.43814e+04   -5.77059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23761e+04   -4.77565e+06    9.34848e+05   -3.84080e+06   -3.72979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.01189e+02   -2.24205e+01    4.91371e-06

           Step           Time
       25285000    50570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63684e+03    2.59800e+04    1.78401e+04    1.57499e+03   -4.28609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96666e+03    1.50885e+05    7.94648e+05   -4.43803e+04   -5.77067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21322e+04   -4.77867e+06    9.36714e+05   -3.84196e+06   -3.72975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.01179e+02   -4.63122e+01    4.73991e-06

           Step           Time
       25290000    50580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23885e+03    2.61457e+04    1.76885e+04    1.63263e+03   -4.22309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99226e+03    1.51545e+05    7.90271e+05   -4.44330e+04   -5.76578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20959e+04   -4.77783e+06    9.38160e+05   -3.83967e+06   -3.72975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.01657e+02   -7.20282e+01    4.92183e-06

           Step           Time
       25295000    50590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49838e+03    2.63485e+04    1.79745e+04    1.67737e+03   -4.49762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05755e+03    1.50882e+05    7.96796e+05   -4.44389e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21507e+04   -4.77644e+06    9.36045e+05   -3.84040e+06   -3.72963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.01710e+02    1.91354e+01    4.99540e-06

           Step           Time
       25300000    50600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34830e+03    2.60941e+04    1.77803e+04    1.64995e+03   -4.32182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14012e+03    1.51280e+05    8.00502e+05   -4.44201e+04   -5.77724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21299e+04   -4.77905e+06    9.37746e+05   -3.84131e+06   -3.72965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.01539e+02    4.83322e+01    5.00444e-06

           Step           Time
       25305000    50610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56261e+03    2.64361e+04    1.80000e+04    1.62956e+03   -4.42132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20638e+03    1.51066e+05    7.91948e+05   -4.44185e+04   -5.76180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21378e+04   -4.77165e+06    9.38760e+05   -3.83289e+06   -3.72965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.01525e+02   -2.51977e+01    4.91044e-06

           Step           Time
       25310000    50620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38383e+03    2.64754e+04    1.75837e+04    1.61969e+03   -4.23132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08416e+03    1.51141e+05    7.91783e+05   -4.44045e+04   -5.76241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22213e+04   -4.77276e+06    9.38502e+05   -3.83425e+06   -3.72956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.01398e+02   -3.45224e+01    4.81164e-06

           Step           Time
       25315000    50630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41874e+03    2.62039e+04    1.77527e+04    1.62990e+03   -4.33450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26129e+03    1.51274e+05    8.02843e+05   -4.44041e+04   -5.77891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20924e+04   -4.77817e+06    9.38595e+05   -3.83957e+06   -3.72953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.01394e+02    6.64838e+01    4.73209e-06

           Step           Time
       25320000    50640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49912e+03    2.66742e+04    1.76532e+04    1.58447e+03   -4.35767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17849e+03    1.51058e+05    7.97242e+05   -4.43343e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21511e+04   -4.77286e+06    9.39030e+05   -3.83383e+06   -3.72956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13785e+02   -2.00762e+02    1.55584e+01    4.82338e-06

           Step           Time
       25325000    50650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26877e+03    2.53615e+04    1.79017e+04    1.64109e+03   -4.22041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17471e+03    1.51561e+05    7.97832e+05   -4.44139e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21741e+04   -4.77898e+06    9.35622e+05   -3.84336e+06   -3.72961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.01483e+02    2.09771e+01    4.89663e-06

           Step           Time
       25330000    50660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29953e+03    2.61868e+04    1.76348e+04    1.64236e+03   -4.32262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06660e+03    1.50440e+05    7.94297e+05   -4.44196e+04   -5.76951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22779e+04   -4.77840e+06    9.36425e+05   -3.84198e+06   -3.72956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.01535e+02   -4.96886e+01    4.70600e-06

           Step           Time
       25335000    50670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49259e+03    2.63378e+04    1.77489e+04    1.69035e+03   -4.38869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16732e+03    1.50707e+05    7.96996e+05   -4.44367e+04   -5.76830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22403e+04   -4.77375e+06    9.38766e+05   -3.83498e+06   -3.72949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01690e+02    1.73949e+01    4.72217e-06

Writing checkpoint, step 25336300 at Mon Mar 25 11:36:56 2024


           Step           Time
       25340000    50680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46178e+03    2.62559e+04    1.77320e+04    1.69586e+03   -4.39825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10142e+03    1.51288e+05    7.92929e+05   -4.43985e+04   -5.76807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21518e+04   -4.77725e+06    9.36986e+05   -3.84026e+06   -3.72945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.01343e+02   -3.92122e+01    4.77881e-06

           Step           Time
       25345000    50690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67679e+03    2.62771e+04    1.75234e+04    1.59568e+03   -4.41180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05776e+03    1.50687e+05    8.00131e+05   -4.44026e+04   -5.77541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20913e+04   -4.77819e+06    9.36438e+05   -3.84175e+06   -3.72941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.01381e+02    4.12975e+01    4.74640e-06

           Step           Time
       25350000    50700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26257e+03    2.61047e+04    1.78486e+04    1.58430e+03   -4.47013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12198e+03    1.51040e+05    7.90741e+05   -4.44145e+04   -5.76697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19983e+04   -4.77916e+06    9.32625e+05   -3.84653e+06   -3.72939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.01488e+02   -9.56824e+01    4.87043e-06

           Step           Time
       25355000    50710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43519e+03    2.57758e+04    1.77838e+04    1.62246e+03   -4.46131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09645e+03    1.51275e+05    7.98141e+05   -4.44526e+04   -5.77460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23652e+04   -4.77902e+06    9.36134e+05   -3.84289e+06   -3.72934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.01834e+02    1.69489e+01    4.79963e-06

           Step           Time
       25360000    50720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44611e+03    2.58798e+04    1.76953e+04    1.63959e+03   -4.26305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15147e+03    1.50972e+05    7.95312e+05   -4.44582e+04   -5.76948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23169e+04   -4.77679e+06    9.35766e+05   -3.84102e+06   -3.72929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.01885e+02   -6.17155e+00    4.77005e-06

           Step           Time
       25365000    50730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53133e+03    2.59432e+04    1.77731e+04    1.74617e+03   -4.29557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92146e+03    1.50361e+05    7.97305e+05   -4.44363e+04   -5.77530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20416e+04   -4.78140e+06    9.35174e+05   -3.84623e+06   -3.72930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.01686e+02   -5.28519e+00    4.97244e-06

           Step           Time
       25370000    50740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30022e+03    2.62359e+04    1.77891e+04    1.61260e+03   -4.40028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22922e+03    1.50254e+05    7.94272e+05   -4.44119e+04   -5.76573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21886e+04   -4.77466e+06    9.35656e+05   -3.83901e+06   -3.72927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.01465e+02    1.75306e+01    4.72964e-06

           Step           Time
       25375000    50750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56056e+03    2.56060e+04    1.77498e+04    1.59052e+03   -4.33513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22914e+03    1.51136e+05    7.97789e+05   -4.44122e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22255e+04   -4.77583e+06    9.34414e+05   -3.84142e+06   -3.72923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.01467e+02    3.06812e+01    4.93277e-06

           Step           Time
       25380000    50760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23809e+03    2.64799e+04    1.77886e+04    1.58673e+03   -4.26387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02991e+03    1.50540e+05    7.95200e+05   -4.43822e+04   -5.76880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23647e+04   -4.77622e+06    9.37137e+05   -3.83908e+06   -3.72924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.01196e+02   -1.19324e+01    4.87319e-06

           Step           Time
       25385000    50770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74803e+03    2.59753e+04    1.77429e+04    1.73198e+03   -4.38571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95305e+03    1.49876e+05    7.94188e+05   -4.44104e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19652e+04   -4.77842e+06    9.35438e+05   -3.84299e+06   -3.72925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.01452e+02   -7.72754e+01    4.92028e-06

           Step           Time
       25390000    50780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62105e+03    2.60608e+04    1.78596e+04    1.61601e+03   -4.34124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17872e+03    1.51181e+05    7.99203e+05   -4.43816e+04   -5.77320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23043e+04   -4.77590e+06    9.38905e+05   -3.83700e+06   -3.72915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.01190e+02    4.68484e+01    4.83702e-06

           Step           Time
       25395000    50790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32041e+03    2.57396e+04    1.80107e+04    1.65030e+03   -4.43095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09251e+03    1.50896e+05    8.02075e+05   -4.44370e+04   -5.77515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21539e+04   -4.77608e+06    9.37396e+05   -3.83868e+06   -3.72915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01693e+02    8.15779e+01    4.87947e-06

           Step           Time
       25400000    50800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46182e+03    2.59688e+04    1.76119e+04    1.63689e+03   -4.46210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07673e+03    1.50968e+05    7.99014e+05   -4.44027e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20836e+04   -4.77830e+06    9.34756e+05   -3.84354e+06   -3.72915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.01382e+02    1.66673e+01    4.93874e-06

           Step           Time
       25405000    50810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46684e+03    2.57390e+04    1.78055e+04    1.75572e+03   -4.35798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15928e+03    1.51197e+05    7.95205e+05   -4.43825e+04   -5.76645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23762e+04   -4.77348e+06    9.36918e+05   -3.83656e+06   -3.72914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.01198e+02   -2.28595e+01    4.96200e-06

           Step           Time
       25410000    50820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48677e+03    2.60659e+04    1.76585e+04    1.59870e+03   -4.31329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94937e+03    1.51000e+05    7.96003e+05   -4.44232e+04   -5.77227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19905e+04   -4.77925e+06    9.35262e+05   -3.84399e+06   -3.72909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.01567e+02   -3.80869e+01    4.85083e-06

           Step           Time
       25415000    50830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50545e+03    2.58316e+04    1.77981e+04    1.60535e+03   -4.33222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93950e+03    1.51663e+05    8.02325e+05   -4.44176e+04   -5.77887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22048e+04   -4.77875e+06    9.36999e+05   -3.84175e+06   -3.72902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.01517e+02    5.17290e+01    4.94373e-06

           Step           Time
       25420000    50840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56287e+03    2.61894e+04    1.76882e+04    1.58560e+03   -4.47029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26722e+03    1.51222e+05    7.97599e+05   -4.44204e+04   -5.77176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19856e+04   -4.77655e+06    9.37050e+05   -3.83950e+06   -3.72906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.01542e+02    4.01172e+01    4.93853e-06

           Step           Time
       25425000    50850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42086e+03    2.59132e+04    1.78097e+04    1.59561e+03   -4.35614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14352e+03    1.51065e+05    7.98134e+05   -4.44066e+04   -5.77242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24482e+04   -4.77666e+06    9.36884e+05   -3.83977e+06   -3.72905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.01417e+02    4.01609e+01    5.07171e-06

           Step           Time
       25430000    50860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39382e+03    2.58527e+04    1.79137e+04    1.64938e+03   -4.36828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12360e+03    1.50839e+05    7.98174e+05   -4.44029e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19322e+04   -4.77707e+06    9.35730e+05   -3.84134e+06   -3.72902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.01383e+02    5.30209e+00    4.92284e-06

           Step           Time
       25435000    50870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65725e+03    2.57344e+04    1.78337e+04    1.66450e+03   -4.42566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04238e+03    1.50881e+05    7.98484e+05   -4.44755e+04   -5.77257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20656e+04   -4.77711e+06    9.36687e+05   -3.84042e+06   -3.72900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.02041e+02    2.18004e+01    4.78194e-06

           Step           Time
       25440000    50880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71314e+03    2.60143e+04    1.77255e+04    1.59410e+03   -4.40998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08551e+03    1.50371e+05    7.94810e+05   -4.43552e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17436e+04   -4.77925e+06    9.36252e+05   -3.84300e+06   -3.72898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.00951e+02   -7.09491e+01    4.89938e-06

           Step           Time
       25445000    50890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54206e+03    2.63335e+04    1.77070e+04    1.61892e+03   -4.31260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11822e+03    1.50429e+05    7.95660e+05   -4.44328e+04   -5.76952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21066e+04   -4.77675e+06    9.37653e+05   -3.83909e+06   -3.72899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.01655e+02    2.63885e-01    4.87634e-06

           Step           Time
       25450000    50900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38830e+03    2.62651e+04    1.76001e+04    1.61994e+03   -4.38584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19508e+03    1.50495e+05    7.96301e+05   -4.44199e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21265e+04   -4.77689e+06    9.36608e+05   -3.84029e+06   -3.72893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.01537e+02    1.02446e+01    4.86091e-06

           Step           Time
       25455000    50910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26821e+03    2.61550e+04    1.77020e+04    1.54671e+03   -4.40253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98237e+03    1.50510e+05    7.97201e+05   -4.43614e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20151e+04   -4.77754e+06    9.35978e+05   -3.84157e+06   -3.72889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.01008e+02    1.28726e+00    4.92340e-06

           Step           Time
       25460000    50920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48601e+03    2.60786e+04    1.75662e+04    1.59426e+03   -4.21759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93826e+03    1.50691e+05    7.94471e+05   -4.43488e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23547e+04   -4.77499e+06    9.38266e+05   -3.83672e+06   -3.72886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.00894e+02   -3.97527e+01    4.91681e-06

           Step           Time
       25465000    50930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19763e+03    2.61309e+04    1.77671e+04    1.61612e+03   -4.37630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10248e+03    1.49898e+05    7.97272e+05   -4.44116e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21542e+04   -4.77862e+06    9.37507e+05   -3.84111e+06   -3.72887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.01462e+02    1.27479e+01    4.80850e-06

           Step           Time
       25470000    50940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46272e+03    2.65015e+04    1.76385e+04    1.62100e+03   -4.42494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14798e+03    1.50221e+05    7.97703e+05   -4.43600e+04   -5.76830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21355e+04   -4.77366e+06    9.33970e+05   -3.83969e+06   -3.72877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.00995e+02    1.43201e+01    4.85577e-06

           Step           Time
       25475000    50950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37837e+03    2.64871e+04    1.77366e+04    1.58220e+03   -4.42435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21420e+03    1.50480e+05    7.92168e+05   -4.43739e+04   -5.76613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22365e+04   -4.77665e+06    9.38508e+05   -3.83814e+06   -3.72882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.01120e+02   -5.81955e+01    4.95893e-06

           Step           Time
       25480000    50960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32253e+03    2.65360e+04    1.76378e+04    1.61633e+03   -4.39188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09932e+03    1.49962e+05    7.96541e+05   -4.43599e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22484e+04   -4.77590e+06    9.37156e+05   -3.83875e+06   -3.72880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.00994e+02   -4.05801e+00    4.79463e-06

           Step           Time
       25485000    50970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21494e+03    2.62216e+04    1.78032e+04    1.67185e+03   -4.40453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09896e+03    1.50551e+05    7.97805e+05   -4.43360e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24110e+04   -4.77397e+06    9.36448e+05   -3.83752e+06   -3.72872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.00778e+02    4.01596e+00    5.02092e-06

           Step           Time
       25490000    50980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71591e+03    2.61472e+04    1.75605e+04    1.54702e+03   -4.50870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09297e+03    1.50285e+05    7.99569e+05   -4.43903e+04   -5.77156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22823e+04   -4.77526e+06    9.36815e+05   -3.83844e+06   -3.72868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01269e+02    5.30104e+01    4.98578e-06

           Step           Time
       25495000    50990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38427e+03    2.61179e+04    1.78620e+04    1.69521e+03   -4.43595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10199e+03    1.51351e+05    7.93918e+05   -4.43464e+04   -5.76555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21490e+04   -4.77376e+06    9.39151e+05   -3.83460e+06   -3.72876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.00872e+02   -4.56929e+01    4.94240e-06

           Step           Time
       25500000    51000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32338e+03    2.60302e+04    1.75357e+04    1.65767e+03   -4.43775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13467e+03    1.51165e+05    7.98050e+05   -4.43770e+04   -5.77403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20218e+04   -4.77892e+06    9.35365e+05   -3.84356e+06   -3.72868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.01149e+02    7.14981e-01    4.91347e-06

           Step           Time
       25505000    51010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44040e+03    2.64833e+04    1.76230e+04    1.59968e+03   -4.38568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16844e+03    1.50893e+05    7.95949e+05   -4.43499e+04   -5.76801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23020e+04   -4.77429e+06    9.36083e+05   -3.83821e+06   -3.72873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.00904e+02   -5.46524e+00    4.84375e-06

           Step           Time
       25510000    51020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64154e+03    2.58401e+04    1.77288e+04    1.63197e+03   -4.26294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11519e+03    1.50535e+05    7.95865e+05   -4.43869e+04   -5.76706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20394e+04   -4.77431e+06    9.35463e+05   -3.83885e+06   -3.72870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.01238e+02    2.06527e+01    4.93480e-06

           Step           Time
       25515000    51030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26812e+03    2.60953e+04    1.77696e+04    1.63488e+03   -4.41191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02265e+03    1.50964e+05    7.96852e+05   -4.43842e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21560e+04   -4.77584e+06    9.36158e+05   -3.83968e+06   -3.72864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.01214e+02    9.34163e+00    4.87659e-06

           Step           Time
       25520000    51040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45379e+03    2.62720e+04    1.79614e+04    1.61520e+03   -4.49309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83588e+03    1.50530e+05    7.96687e+05   -4.44012e+04   -5.76626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23898e+04   -4.77241e+06    9.37496e+05   -3.83491e+06   -3.72869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.01368e+02    4.30052e+00    4.84648e-06

           Step           Time
       25525000    51050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59593e+03    2.64900e+04    1.77241e+04    1.54804e+03   -4.39570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08255e+03    1.50636e+05    7.97943e+05   -4.43042e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22399e+04   -4.77552e+06    9.39901e+05   -3.83562e+06   -3.72869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14076e+02   -2.00491e+02   -2.27052e+01    4.86121e-06

           Step           Time
       25530000    51060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54723e+03    2.65792e+04    1.77378e+04    1.61988e+03   -4.48153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17546e+03    1.50567e+05    7.95684e+05   -4.44099e+04   -5.76660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21892e+04   -4.77340e+06    9.38935e+05   -3.83446e+06   -3.72859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.01447e+02    9.15854e+00    4.81110e-06

           Step           Time
       25535000    51070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39516e+03    2.54890e+04    1.78771e+04    1.59182e+03   -4.36832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13170e+03    1.50895e+05    7.97398e+05   -4.44218e+04   -5.77410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20475e+04   -4.78007e+06    9.33482e+05   -3.84659e+06   -3.72861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.01554e+02   -3.19847e+00    4.92336e-06

Writing checkpoint, step 25535800 at Mon Mar 25 11:51:56 2024


           Step           Time
       25540000    51080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63999e+03    2.59463e+04    1.77174e+04    1.62991e+03   -4.42608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98593e+03    1.51111e+05    7.93710e+05   -4.43934e+04   -5.76455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19478e+04   -4.77368e+06    9.35096e+05   -3.83858e+06   -3.72855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.01298e+02   -2.33312e+01    4.68722e-06

           Step           Time
       25545000    51090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42136e+03    2.60012e+04    1.77085e+04    1.64188e+03   -4.46778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03422e+03    1.50931e+05    7.95196e+05   -4.44355e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24318e+04   -4.78044e+06    9.35830e+05   -3.84461e+06   -3.72851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.01678e+02   -4.87095e+01    4.92357e-06

           Step           Time
       25550000    51100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39985e+03    2.57982e+04    1.79251e+04    1.57383e+03   -4.40392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19554e+03    1.50678e+05    7.99571e+05   -4.44856e+04   -5.77546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17427e+04   -4.77947e+06    9.39367e+05   -3.84010e+06   -3.72852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13897e+02   -2.02133e+02    6.69179e+01    4.76457e-06

           Step           Time
       25555000    51110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38856e+03    2.61467e+04    1.77166e+04    1.53893e+03   -4.39837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27028e+03    1.50487e+05    7.92856e+05   -4.44207e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22766e+04   -4.77679e+06    9.38605e+05   -3.83818e+06   -3.72851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.01545e+02   -4.78191e+01    4.98379e-06

           Step           Time
       25560000    51120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50964e+03    2.65158e+04    1.76769e+04    1.66952e+03   -4.29826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03767e+03    1.50602e+05    7.95119e+05   -4.43772e+04   -5.76735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22767e+04   -4.77462e+06    9.38748e+05   -3.83587e+06   -3.72847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.01151e+02   -4.78979e+01    5.04405e-06

           Step           Time
       25565000    51130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25837e+03    2.58720e+04    1.76730e+04    1.55033e+03   -4.43463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06043e+03    1.51330e+05    7.98457e+05   -4.43693e+04   -5.77437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22133e+04   -4.77876e+06    9.36605e+05   -3.84215e+06   -3.72844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.01079e+02    1.23121e+01    4.84147e-06

           Step           Time
       25570000    51140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54508e+03    2.57960e+04    1.78426e+04    1.55828e+03   -4.33543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19394e+03    1.51091e+05    7.96355e+05   -4.43695e+04   -5.77325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22052e+04   -4.77937e+06    9.34741e+05   -3.84463e+06   -3.72832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.01081e+02   -2.66006e+01    4.87320e-06

           Step           Time
       25575000    51150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42737e+03    2.56580e+04    1.76932e+04    1.57230e+03   -4.30480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07498e+03    1.50701e+05    8.00279e+05   -4.43969e+04   -5.77508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21871e+04   -4.77819e+06    9.34262e+05   -3.84393e+06   -3.72835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.01329e+02    5.46863e+01    4.82250e-06

           Step           Time
       25580000    51160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37547e+03    2.60491e+04    1.77470e+04    1.52130e+03   -4.46186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03818e+03    1.50935e+05    7.97775e+05   -4.44463e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19481e+04   -4.78058e+06    9.36157e+05   -3.84442e+06   -3.72831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.01777e+02    4.17607e+00    4.81852e-06

           Step           Time
       25585000    51170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33280e+03    2.67508e+04    1.76356e+04    1.58936e+03   -4.35571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10215e+03    1.51180e+05    7.97221e+05   -4.44700e+04   -5.77073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22919e+04   -4.77546e+06    9.38342e+05   -3.83711e+06   -3.72824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.01992e+02    6.29903e+01    4.84444e-06

           Step           Time
       25590000    51180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52729e+03    2.63048e+04    1.77853e+04    1.65940e+03   -4.35852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11449e+03    1.50750e+05    7.96531e+05   -4.44048e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21165e+04   -4.77666e+06    9.38335e+05   -3.83832e+06   -3.72826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.01401e+02    1.40265e+01    4.85620e-06

           Step           Time
       25595000    51190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39506e+03    2.60978e+04    1.75963e+04    1.53192e+03   -4.47740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02551e+03    1.50600e+05    7.98576e+05   -4.44162e+04   -5.77527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20741e+04   -4.78027e+06    9.36315e+05   -3.84395e+06   -3.72827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.01504e+02    1.10744e+01    4.85294e-06

           Step           Time
       25600000    51200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54867e+03    2.60094e+04    1.78537e+04    1.61445e+03   -4.52970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20410e+03    1.50526e+05    7.95900e+05   -4.43637e+04   -5.76675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21272e+04   -4.77386e+06    9.36816e+05   -3.83704e+06   -3.72825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01028e+02   -2.32859e+01    4.97021e-06

           Step           Time
       25605000    51210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63810e+03    2.67408e+04    1.77498e+04    1.61522e+03   -4.44643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10965e+03    1.50677e+05    7.93739e+05   -4.43731e+04   -5.76725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21108e+04   -4.77569e+06    9.37681e+05   -3.83801e+06   -3.72824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.01113e+02   -2.17827e+01    5.00442e-06

           Step           Time
       25610000    51220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54702e+03    2.60512e+04    1.78325e+04    1.70055e+03   -4.42104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02350e+03    1.50536e+05    7.97477e+05   -4.43347e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22550e+04   -4.77611e+06    9.38358e+05   -3.83775e+06   -3.72827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.00766e+02   -1.88773e+01    4.90018e-06

           Step           Time
       25615000    51230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49921e+03    2.59558e+04    1.76887e+04    1.58209e+03   -4.34481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14173e+03    1.50187e+05    7.98024e+05   -4.44489e+04   -5.77302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23247e+04   -4.77841e+06    9.34247e+05   -3.84416e+06   -3.72820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12187e+02   -2.01800e+02    3.65822e+01    4.87860e-06

           Step           Time
       25620000    51240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30925e+03    2.60507e+04    1.75800e+04    1.64666e+03   -4.43113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11681e+03    1.50384e+05    7.96387e+05   -4.43599e+04   -5.76857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22241e+04   -4.77566e+06    9.33057e+05   -3.84260e+06   -3.72820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.00995e+02   -1.13109e+00    4.97368e-06

           Step           Time
       25625000    51250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54590e+03    2.63688e+04    1.75237e+04    1.60447e+03   -4.31521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06096e+03    1.50830e+05    7.97364e+05   -4.43983e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19253e+04   -4.77586e+06    9.37151e+05   -3.83871e+06   -3.72818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.01341e+02    2.07672e+00    4.84130e-06

           Step           Time
       25630000    51260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43812e+03    2.60024e+04    1.76717e+04    1.64758e+03   -4.39823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17368e+03    1.50738e+05    7.95610e+05   -4.44102e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21821e+04   -4.77919e+06    9.37924e+05   -3.84126e+06   -3.72817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01450e+02   -4.06570e-01    4.85124e-06

           Step           Time
       25635000    51270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23064e+03    2.63382e+04    1.76525e+04    1.71834e+03   -4.32532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21702e+03    1.50103e+05    7.96061e+05   -4.44415e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19055e+04   -4.77615e+06    9.38178e+05   -3.83798e+06   -3.72819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.01734e+02    2.16616e+01    4.90864e-06

           Step           Time
       25640000    51280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41517e+03    2.65422e+04    1.77264e+04    1.59961e+03   -4.49726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09580e+03    1.50393e+05    7.94498e+05   -4.44582e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18472e+04   -4.77681e+06    9.37968e+05   -3.83884e+06   -3.72817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.01884e+02   -5.74213e+00    4.96665e-06

           Step           Time
       25645000    51290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66860e+03    2.60460e+04    1.78053e+04    1.54812e+03   -4.40654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17217e+03    1.50680e+05    7.96112e+05   -4.43839e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20310e+04   -4.77637e+06    9.36247e+05   -3.84012e+06   -3.72811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.01211e+02   -1.59229e+01    4.78903e-06

           Step           Time
       25650000    51300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19666e+03    2.58929e+04    1.76072e+04    1.60818e+03   -4.44234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16674e+03    1.50969e+05    7.93362e+05   -4.43457e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23894e+04   -4.77682e+06    9.33914e+05   -3.84290e+06   -3.72811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.00865e+02   -5.98948e+01    4.87540e-06

           Step           Time
       25655000    51310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57458e+03    2.60854e+04    1.78062e+04    1.59635e+03   -4.59965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07713e+03    1.50823e+05    7.91905e+05   -4.43936e+04   -5.76219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21355e+04   -4.77318e+06    9.37343e+05   -3.83584e+06   -3.72808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.01300e+02   -6.93736e+01    4.97070e-06

           Step           Time
       25660000    51320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46144e+03    2.62282e+04    1.77741e+04    1.61199e+03   -4.30204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16435e+03    1.50737e+05    7.96993e+05   -4.43583e+04   -5.76924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21654e+04   -4.77476e+06    9.37077e+05   -3.83768e+06   -3.72800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.00980e+02    7.92841e+00    4.90321e-06

           Step           Time
       25665000    51330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38647e+03    2.60651e+04    1.78431e+04    1.63122e+03   -4.42843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30248e+03    1.50191e+05    7.94922e+05   -4.43907e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20944e+04   -4.77433e+06    9.38310e+05   -3.83602e+06   -3.72807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.01273e+02   -2.96039e+01    4.83578e-06

           Step           Time
       25670000    51340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40506e+03    2.59375e+04    1.78931e+04    1.58852e+03   -4.46054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14444e+03    1.50481e+05    7.97181e+05   -4.44353e+04   -5.76922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22081e+04   -4.77527e+06    9.35167e+05   -3.84011e+06   -3.72800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.01677e+02    3.17360e+01    5.01432e-06

           Step           Time
       25675000    51350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64126e+03    2.62951e+04    1.78079e+04    1.56743e+03   -4.53006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06232e+03    1.50981e+05    7.99238e+05   -4.44091e+04   -5.77334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19427e+04   -4.77675e+06    9.35253e+05   -3.84149e+06   -3.72792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.01440e+02    4.21674e+01    4.93257e-06

           Step           Time
       25680000    51360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35359e+03    2.62351e+04    1.77426e+04    1.59901e+03   -4.40781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06550e+03    1.50593e+05    7.96858e+05   -4.43871e+04   -5.76905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24576e+04   -4.77494e+06    9.35098e+05   -3.83984e+06   -3.72792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.01240e+02    9.54396e+00    4.92099e-06

           Step           Time
       25685000    51370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22540e+03    2.64042e+04    1.78810e+04    1.47740e+03   -4.54014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20850e+03    1.50232e+05    7.99116e+05   -4.44485e+04   -5.77743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21150e+04   -4.78176e+06    9.35193e+05   -3.84657e+06   -3.72795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.01797e+02    3.45221e+01    4.81996e-06

           Step           Time
       25690000    51380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52328e+03    2.57156e+04    1.78562e+04    1.58634e+03   -4.42232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22915e+03    1.50635e+05    7.95825e+05   -4.43288e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19919e+04   -4.77419e+06    9.36656e+05   -3.83753e+06   -3.72794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.00712e+02   -2.58639e+01    5.05250e-06

           Step           Time
       25695000    51390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42378e+03    2.58546e+04    1.77554e+04    1.51469e+03   -4.51272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13296e+03    1.51068e+05    7.94360e+05   -4.44135e+04   -5.76789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17866e+04   -4.77692e+06    9.35429e+05   -3.84149e+06   -3.72789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12582e+02   -2.01479e+02    1.95644e+00    4.81603e-06

           Step           Time
       25700000    51400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30314e+03    2.66017e+04    1.78907e+04    1.64559e+03   -4.50403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00518e+03    1.49510e+05    7.95294e+05   -4.44128e+04   -5.77127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23171e+04   -4.77962e+06    9.38690e+05   -3.84094e+06   -3.72792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.01473e+02   -2.75612e+01    4.95210e-06

           Step           Time
       25705000    51410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61194e+03    2.63581e+04    1.74612e+04    1.61873e+03   -4.30844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01388e+03    1.50541e+05    7.96868e+05   -4.43808e+04   -5.77023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21035e+04   -4.77634e+06    9.38744e+05   -3.83760e+06   -3.72789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.01183e+02   -2.90320e+00    4.97375e-06

           Step           Time
       25710000    51420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53789e+03    2.62240e+04    1.76282e+04    1.57295e+03   -4.45977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08065e+03    1.50042e+05    7.99100e+05   -4.44210e+04   -5.77358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25466e+04   -4.77773e+06    9.36643e+05   -3.84109e+06   -3.72781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.01548e+02    1.77381e+01    4.76915e-06

           Step           Time
       25715000    51430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28427e+03    2.60924e+04    1.77776e+04    1.72585e+03   -4.29932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11562e+03    1.50932e+05    7.97386e+05   -4.44878e+04   -5.77416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22647e+04   -4.77937e+06    9.34846e+05   -3.84452e+06   -3.72783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.02153e+02    4.17511e+01    4.92199e-06

Writing checkpoint, step 25719100 at Mon Mar 25 12:06:56 2024


           Step           Time
       25720000    51440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35902e+03    2.60221e+04    1.76523e+04    1.60321e+03   -4.40603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99109e+03    1.50419e+05    7.98772e+05   -4.43849e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18618e+04   -4.77895e+06    9.36263e+05   -3.84269e+06   -3.72787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.01220e+02    9.83725e+00    4.88197e-06

           Step           Time
       25725000    51450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53471e+03    2.59150e+04    1.76298e+04    1.59598e+03   -4.30937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21626e+03    1.50329e+05    7.99471e+05   -4.43839e+04   -5.77317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19563e+04   -4.77721e+06    9.36590e+05   -3.84062e+06   -3.72777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.01211e+02    4.70783e+01    4.73141e-06

           Step           Time
       25730000    51460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33230e+03    2.57632e+04    1.75861e+04    1.54155e+03   -4.30199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11565e+03    1.51092e+05    7.97595e+05   -4.44133e+04   -5.77508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20759e+04   -4.78070e+06    9.36445e+05   -3.84425e+06   -3.72777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.01478e+02   -4.01448e+01    4.87343e-06

           Step           Time
       25735000    51470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48348e+03    2.58857e+04    1.77014e+04    1.55807e+03   -4.40197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11832e+03    1.50622e+05    7.95643e+05   -4.43958e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21503e+04   -4.77588e+06    9.33788e+05   -3.84209e+06   -3.72773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12033e+02   -2.01319e+02   -2.42396e+01    4.90992e-06

           Step           Time
       25740000    51480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35823e+03    2.59023e+04    1.76378e+04    1.47700e+03   -4.40854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30898e+03    1.51368e+05    7.97308e+05   -4.44630e+04   -5.77557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20024e+04   -4.78108e+06    9.32906e+05   -3.84818e+06   -3.72767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11738e+02   -2.01929e+02    5.33992e+01    4.82501e-06

           Step           Time
       25745000    51490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67768e+03    2.60068e+04    1.77310e+04    1.64733e+03   -4.40168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97354e+03    1.51150e+05    7.95254e+05   -4.44443e+04   -5.76929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19584e+04   -4.77673e+06    9.37712e+05   -3.83902e+06   -3.72771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.01758e+02   -2.49463e+01    4.85065e-06

           Step           Time
       25750000    51500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23133e+03    2.57819e+04    1.75728e+04    1.70547e+03   -4.35975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22207e+03    1.51035e+05    7.95268e+05   -4.43395e+04   -5.76907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21261e+04   -4.77682e+06    9.37864e+05   -3.83896e+06   -3.72769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.00810e+02   -1.41842e+01    4.90562e-06

           Step           Time
       25755000    51510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78344e+03    2.59330e+04    1.75207e+04    1.63884e+03   -4.26386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09894e+03    1.51385e+05    7.94642e+05   -4.44277e+04   -5.76743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20517e+04   -4.77507e+06    9.37260e+05   -3.83781e+06   -3.72760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.01608e+02   -1.07709e+01    4.82123e-06

           Step           Time
       25760000    51520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43921e+03    2.61102e+04    1.75702e+04    1.58442e+03   -4.35180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08921e+03    1.50841e+05    7.94518e+05   -4.44002e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22739e+04   -4.77833e+06    9.36313e+05   -3.84202e+06   -3.72763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.01359e+02   -4.63741e+01    4.78204e-06

           Step           Time
       25765000    51530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64119e+03    2.61666e+04    1.76521e+04    1.60299e+03   -4.30035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04962e+03    1.50936e+05    7.93898e+05   -4.43850e+04   -5.76881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19302e+04   -4.77762e+06    9.39115e+05   -3.83851e+06   -3.72760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13813e+02   -2.01222e+02   -6.86805e+01    4.86763e-06

           Step           Time
       25770000    51540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56841e+03    2.60422e+04    1.78856e+04    1.63606e+03   -4.37901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22850e+03    1.51095e+05    7.93937e+05   -4.43910e+04   -5.76586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19639e+04   -4.77427e+06    9.37454e+05   -3.83682e+06   -3.72761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.01276e+02   -3.82065e-01    4.89490e-06

           Step           Time
       25775000    51550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32654e+03    2.58690e+04    1.73599e+04    1.60124e+03   -4.33052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22696e+03    1.51624e+05    7.96506e+05   -4.43849e+04   -5.77341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23515e+04   -4.77926e+06    9.34865e+05   -3.84440e+06   -3.72757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.01221e+02   -8.23135e-01    4.84054e-06

           Step           Time
       25780000    51560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44251e+03    2.65301e+04    1.76224e+04    1.58916e+03   -4.34948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96822e+03    1.50792e+05    7.92770e+05   -4.44184e+04   -5.76129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21775e+04   -4.77117e+06    9.35834e+05   -3.83533e+06   -3.72754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.01524e+02   -1.61562e+01    4.79384e-06

           Step           Time
       25785000    51570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30454e+03    2.60153e+04    1.76864e+04    1.54819e+03   -4.35826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00844e+03    1.50780e+05    7.99926e+05   -4.44294e+04   -5.77749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22840e+04   -4.78072e+06    9.36863e+05   -3.84386e+06   -3.72751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.01624e+02    1.61451e+01    4.85474e-06

           Step           Time
       25790000    51580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40477e+03    2.65145e+04    1.77111e+04    1.59952e+03   -4.33968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17260e+03    1.50332e+05    7.98253e+05   -4.44051e+04   -5.77014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19556e+04   -4.77494e+06    9.35988e+05   -3.83896e+06   -3.72749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01404e+02    4.08114e+01    4.87950e-06

           Step           Time
       25795000    51590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52014e+03    2.59501e+04    1.76882e+04    1.56400e+03   -4.42030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16532e+03    1.50772e+05    7.94617e+05   -4.44516e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22132e+04   -4.77802e+06    9.39064e+05   -3.83896e+06   -3.72753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.01825e+02   -1.33945e+00    4.75227e-06

           Step           Time
       25800000    51600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64886e+03    2.62203e+04    1.79005e+04    1.63818e+03   -4.54274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21640e+03    1.50557e+05    7.94875e+05   -4.44169e+04   -5.76545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23496e+04   -4.77300e+06    9.38728e+05   -3.83427e+06   -3.72744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13684e+02   -2.01511e+02    9.99379e+00    4.92073e-06

           Step           Time
       25805000    51610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51553e+03    2.62610e+04    1.75569e+04    1.60840e+03   -4.25853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22003e+03    1.50448e+05    7.94638e+05   -4.43742e+04   -5.77038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21885e+04   -4.77857e+06    9.39974e+05   -3.83860e+06   -3.72744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.01124e+02   -2.35794e+01    5.05794e-06

           Step           Time
       25810000    51620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42946e+03    2.62401e+04    1.76970e+04    1.62979e+03   -4.38537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15535e+03    1.50415e+05    7.96865e+05   -4.44315e+04   -5.77062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20615e+04   -4.77694e+06    9.38200e+05   -3.83874e+06   -3.72748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.01642e+02    9.35458e+00    4.87904e-06

           Step           Time
       25815000    51630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42384e+03    2.61768e+04    1.76515e+04    1.58041e+03   -4.36931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12614e+03    1.50699e+05    7.99345e+05   -4.44285e+04   -5.77491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20348e+04   -4.77867e+06    9.36635e+05   -3.84204e+06   -3.72737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.01615e+02    5.05184e+01    4.90646e-06

           Step           Time
       25820000    51640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35555e+03    2.58410e+04    1.78215e+04    1.61908e+03   -4.37988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22203e+03    1.50719e+05    7.92137e+05   -4.43621e+04   -5.76354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21981e+04   -4.77437e+06    9.36099e+05   -3.83827e+06   -3.72735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.01014e+02   -5.76051e+01    4.82412e-06

           Step           Time
       25825000    51650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30691e+03    2.58157e+04    1.78254e+04    1.60622e+03   -4.31184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21537e+03    1.51213e+05    7.93828e+05   -4.44293e+04   -5.76762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20098e+04   -4.77654e+06    9.37248e+05   -3.83930e+06   -3.72735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.01623e+02   -1.32645e+01    4.98655e-06

           Step           Time
       25830000    51660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17938e+03    2.59494e+04    1.78257e+04    1.52461e+03   -4.35590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98473e+03    1.51138e+05    7.97040e+05   -4.43716e+04   -5.77291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23559e+04   -4.77864e+06    9.34044e+05   -3.84460e+06   -3.72733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12119e+02   -2.01100e+02   -2.92277e+01    4.99795e-06

           Step           Time
       25835000    51670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54832e+03    2.62751e+04    1.75943e+04    1.59693e+03   -4.31677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06040e+03    1.50655e+05    7.97556e+05   -4.44339e+04   -5.77072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17913e+04   -4.77639e+06    9.37803e+05   -3.83859e+06   -3.72731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.01664e+02    8.04669e+00    4.98255e-06

           Step           Time
       25840000    51680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38585e+03    2.59064e+04    1.76385e+04    1.54237e+03   -4.46098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02573e+03    1.50713e+05    7.96263e+05   -4.43811e+04   -5.77416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19121e+04   -4.78161e+06    9.37215e+05   -3.84440e+06   -3.72733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.01186e+02   -3.65904e+01    4.73169e-06

           Step           Time
       25845000    51690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57611e+03    2.60002e+04    1.78315e+04    1.51111e+03   -4.34392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13421e+03    1.50257e+05    7.99845e+05   -4.43991e+04   -5.77382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22062e+04   -4.77720e+06    9.38880e+05   -3.83832e+06   -3.72725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.01349e+02    5.71533e+01    4.78040e-06

           Step           Time
       25850000    51700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52900e+03    2.61445e+04    1.77471e+04    1.58526e+03   -4.41488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15180e+03    1.51119e+05    7.92847e+05   -4.44144e+04   -5.76759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20325e+04   -4.77726e+06    9.37328e+05   -3.83994e+06   -3.72721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.01488e+02   -6.90099e+01    4.74884e-06

           Step           Time
       25855000    51710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23660e+03    2.62595e+04    1.75162e+04    1.51712e+03   -4.48222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08502e+03    1.50658e+05    7.97480e+05   -4.43468e+04   -5.77235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23135e+04   -4.77812e+06    9.37517e+05   -3.84060e+06   -3.72727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.00875e+02   -4.53339e-02    4.74877e-06

           Step           Time
       25860000    51720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42722e+03    2.60185e+04    1.76286e+04    1.58563e+03   -4.35164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14267e+03    1.50276e+05    7.96676e+05   -4.44241e+04   -5.77144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23215e+04   -4.77814e+06    9.37498e+05   -3.84064e+06   -3.72724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.01576e+02    1.89249e+01    4.85428e-06

           Step           Time
       25865000    51730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36418e+03    2.60464e+04    1.76081e+04    1.53635e+03   -4.37300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21319e+03    1.50485e+05    7.99125e+05   -4.44547e+04   -5.77716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21508e+04   -4.78146e+06    9.35220e+05   -3.84624e+06   -3.72720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.01853e+02    5.37968e+01    4.80895e-06

           Step           Time
       25870000    51740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50000e+03    2.59080e+04    1.76347e+04    1.64001e+03   -4.33277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14078e+03    1.51309e+05    7.97294e+05   -4.44609e+04   -5.77381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17228e+04   -4.77946e+06    9.35743e+05   -3.84371e+06   -3.72717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.01909e+02    3.28602e+01    4.88880e-06

           Step           Time
       25875000    51750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45601e+03    2.63490e+04    1.77650e+04    1.61277e+03   -4.40807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11453e+03    1.50417e+05    7.97638e+05   -4.43278e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21951e+04   -4.77394e+06    9.38642e+05   -3.83530e+06   -3.72717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.00704e+02    3.19416e+01    4.87809e-06

           Step           Time
       25880000    51760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09524e+03    2.67845e+04    1.78132e+04    1.66165e+03   -4.39035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07086e+03    1.50673e+05    8.00489e+05   -4.43948e+04   -5.77231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21568e+04   -4.77435e+06    9.37188e+05   -3.83716e+06   -3.72718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.01310e+02    9.57076e+01    4.69587e-06

           Step           Time
       25885000    51770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36590e+03    2.58516e+04    1.78539e+04    1.57523e+03   -4.29480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21794e+03    1.51106e+05    7.94630e+05   -4.43536e+04   -5.76658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22007e+04   -4.77443e+06    9.37336e+05   -3.83709e+06   -3.72715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.00937e+02   -4.75574e+00    4.83869e-06

           Step           Time
       25890000    51780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16564e+03    2.58666e+04    1.74817e+04    1.55206e+03   -4.35628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23215e+03    1.50703e+05    7.92215e+05   -4.43839e+04   -5.76636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23109e+04   -4.77758e+06    9.35841e+05   -3.84174e+06   -3.72711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.01211e+02   -9.28232e+01    4.82398e-06

           Step           Time
       25895000    51790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68357e+03    2.64862e+04    1.75494e+04    1.63844e+03   -4.30210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22455e+03    1.50821e+05    7.94177e+05   -4.44351e+04   -5.76679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20610e+04   -4.77488e+06    9.39764e+05   -3.83512e+06   -3.72708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14030e+02   -2.01676e+02   -1.04286e+01    4.76391e-06

           Step           Time
       25900000    51800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33123e+03    2.64936e+04    1.78469e+04    1.55000e+03   -4.36050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11238e+03    1.50700e+05    7.95628e+05   -4.44863e+04   -5.76824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21742e+04   -4.77525e+06    9.36217e+05   -3.83903e+06   -3.72699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.02140e+02    1.19394e+01    4.87138e-06

           Step           Time
       25905000    51810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67001e+03    2.63632e+04    1.76930e+04    1.61823e+03   -4.39116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05920e+03    1.50777e+05    7.93402e+05   -4.43734e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22065e+04   -4.77610e+06    9.36351e+05   -3.83975e+06   -3.72703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.01117e+02   -5.83682e+01    4.83650e-06

           Step           Time
       25910000    51820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77483e+03    2.59535e+04    1.75200e+04    1.60316e+03   -4.23871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12061e+03    1.50123e+05    7.94296e+05   -4.44023e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23046e+04   -4.77353e+06    9.36139e+05   -3.83739e+06   -3.72699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.01378e+02   -2.31008e+01    4.83456e-06

           Step           Time
       25915000    51830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61658e+03    2.56628e+04    1.78605e+04    1.55501e+03   -4.42092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97430e+03    1.50640e+05    7.95779e+05   -4.43379e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24122e+04   -4.77654e+06    9.35648e+05   -3.84090e+06   -3.72707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.00795e+02   -5.08274e+01    4.97441e-06

           Step           Time
       25920000    51840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71207e+03    2.63466e+04    1.78502e+04    1.70074e+03   -4.38982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05628e+03    1.50410e+05    7.95280e+05   -4.44676e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24191e+04   -4.77374e+06    9.36860e+05   -3.83688e+06   -3.72693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.01970e+02    4.05235e+00    4.83463e-06

Writing checkpoint, step 25924800 at Mon Mar 25 12:22:00 2024


           Step           Time
       25925000    51850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54885e+03    2.55279e+04    1.77756e+04    1.64743e+03   -4.40435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13595e+03    1.51061e+05    7.97110e+05   -4.43748e+04   -5.77306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20689e+04   -4.77897e+06    9.35117e+05   -3.84385e+06   -3.72696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.01129e+02   -1.91877e+01    4.90911e-06

           Step           Time
       25930000    51860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47358e+03    2.62689e+04    1.77861e+04    1.53548e+03   -4.33851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18646e+03    1.50233e+05    7.97369e+05   -4.44099e+04   -5.76851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21814e+04   -4.77423e+06    9.35327e+05   -3.83890e+06   -3.72693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.01447e+02    3.25955e+01    4.85789e-06

           Step           Time
       25935000    51870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50301e+03    2.56360e+04    1.79194e+04    1.63149e+03   -4.26239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12418e+03    1.49776e+05    7.95005e+05   -4.44409e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22277e+04   -4.77537e+06    9.33342e+05   -3.84202e+06   -3.72691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11884e+02   -2.01728e+02    1.41457e+01    4.86672e-06

           Step           Time
       25940000    51880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59450e+03    2.58673e+04    1.77112e+04    1.62401e+03   -4.25601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07466e+03    1.51121e+05    7.98267e+05   -4.44531e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21640e+04   -4.77496e+06    9.37861e+05   -3.83710e+06   -3.72691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.01838e+02    2.91969e+01    4.81220e-06

           Step           Time
       25945000    51890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41828e+03    2.56224e+04    1.75541e+04    1.61321e+03   -4.35557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03604e+03    1.50976e+05    7.96631e+05   -4.44357e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22969e+04   -4.78022e+06    9.33656e+05   -3.84656e+06   -3.72690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.01681e+02   -2.90302e+01    4.79324e-06

           Step           Time
       25950000    51900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68683e+03    2.56587e+04    1.76316e+04    1.60136e+03   -4.19790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23238e+03    1.50580e+05    7.96140e+05   -4.44221e+04   -5.77375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21834e+04   -4.78065e+06    9.36140e+05   -3.84451e+06   -3.72688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.01557e+02   -2.47021e+01    4.80873e-06

           Step           Time
       25955000    51910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35711e+03    2.58152e+04    1.77463e+04    1.60410e+03   -4.40051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19963e+03    1.51011e+05    7.94955e+05   -4.43999e+04   -5.76690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21035e+04   -4.77491e+06    9.36244e+05   -3.83866e+06   -3.72685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.01356e+02    7.09671e-01    4.81254e-06

           Step           Time
       25960000    51920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44617e+03    2.61642e+04    1.75752e+04    1.61822e+03   -4.39035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28154e+03    1.50798e+05    7.94386e+05   -4.43757e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24011e+04   -4.77710e+06    9.37515e+05   -3.83959e+06   -3.72679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.01137e+02   -2.22860e+01    4.81953e-06

           Step           Time
       25965000    51930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42594e+03    2.60939e+04    1.78176e+04    1.63935e+03   -4.39451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14007e+03    1.50153e+05    7.95479e+05   -4.44182e+04   -5.77030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20218e+04   -4.77834e+06    9.35684e+05   -3.84266e+06   -3.72681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.01522e+02   -2.76319e+01    4.89294e-06

           Step           Time
       25970000    51940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36075e+03    2.59337e+04    1.76951e+04    1.60106e+03   -4.35786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21298e+03    1.51005e+05    7.94493e+05   -4.43692e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22611e+04   -4.77808e+06    9.36952e+05   -3.84113e+06   -3.72675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.01078e+02   -3.32369e+01    4.82127e-06

           Step           Time
       25975000    51950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46611e+03    2.59800e+04    1.75250e+04    1.48225e+03   -4.25322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98508e+03    1.50114e+05    7.93806e+05   -4.44063e+04   -5.77099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24022e+04   -4.78089e+06    9.37416e+05   -3.84348e+06   -3.72675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.01414e+02   -6.79180e+01    4.84024e-06

           Step           Time
       25980000    51960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39999e+03    2.61084e+04    1.74743e+04    1.63404e+03   -4.40762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23336e+03    1.50636e+05    7.94897e+05   -4.43819e+04   -5.76861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23050e+04   -4.77671e+06    9.34462e+05   -3.84225e+06   -3.72670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.01194e+02   -3.13439e+01    4.90368e-06

           Step           Time
       25985000    51970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57262e+03    2.63523e+04    1.76117e+04    1.65555e+03   -4.43581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08880e+03    1.50771e+05    7.98010e+05   -4.43871e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22294e+04   -4.77284e+06    9.37882e+05   -3.83496e+06   -3.72669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.01240e+02    3.68267e+01    4.85500e-06

           Step           Time
       25990000    51980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62402e+03    2.59706e+04    1.79199e+04    1.60425e+03   -4.35704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16653e+03    1.50726e+05    7.99337e+05   -4.44861e+04   -5.77315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18135e+04   -4.77683e+06    9.38163e+05   -3.83867e+06   -3.72665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.02138e+02    5.86661e+01    4.80116e-06

           Step           Time
       25995000    51990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16214e+03    2.62844e+04    1.77549e+04    1.58559e+03   -4.35118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06447e+03    1.51090e+05    7.96771e+05   -4.44095e+04   -5.77218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21631e+04   -4.77806e+06    9.38863e+05   -3.83920e+06   -3.72667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.01443e+02   -3.97430e+00    5.02555e-06

           Step           Time
       26000000    52000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73016e+03    2.58408e+04    1.78913e+04    1.61869e+03   -4.39728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14970e+03    1.50449e+05    7.92171e+05   -4.43540e+04   -5.76541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23719e+04   -4.77594e+06    9.36579e+05   -3.83936e+06   -3.72661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.00941e+02   -1.19777e+02    4.88165e-06

           Step           Time
       26005000    52010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30820e+03    2.63015e+04    1.76562e+04    1.61103e+03   -4.39233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14932e+03    1.50785e+05    7.96364e+05   -4.44211e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21655e+04   -4.77492e+06    9.34346e+05   -3.84058e+06   -3.72652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.01548e+02    3.33695e+01    4.87672e-06

           Step           Time
       26010000    52020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42244e+03    2.60384e+04    1.75706e+04    1.63199e+03   -4.18214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14402e+03    1.51292e+05    7.97429e+05   -4.44260e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21775e+04   -4.77544e+06    9.36683e+05   -3.83876e+06   -3.72657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.01593e+02    3.41856e+01    4.97079e-06

           Step           Time
       26015000    52030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63917e+03    2.59048e+04    1.78024e+04    1.63915e+03   -4.35367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23768e+03    1.51051e+05    7.96765e+05   -4.44056e+04   -5.77425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20762e+04   -4.77989e+06    9.38883e+05   -3.84101e+06   -3.72653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.01408e+02   -4.94533e+00    4.83144e-06

           Step           Time
       26020000    52040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61029e+03    2.60255e+04    1.76432e+04    1.54417e+03   -4.37454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20481e+03    1.50853e+05    7.93902e+05   -4.43815e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22377e+04   -4.77680e+06    9.36054e+05   -3.84074e+06   -3.72656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.01189e+02   -3.91252e+01    4.94975e-06

           Step           Time
       26025000    52050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28556e+03    2.62748e+04    1.78536e+04    1.56717e+03   -4.39992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30661e+03    1.51029e+05    7.95931e+05   -4.44172e+04   -5.76820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23219e+04   -4.77445e+06    9.35592e+05   -3.83886e+06   -3.72653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.01513e+02    5.87854e+00    4.89938e-06

           Step           Time
       26030000    52060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52945e+03    2.60424e+04    1.79775e+04    1.68222e+03   -4.43956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02480e+03    1.50859e+05    7.95960e+05   -4.43256e+04   -5.76837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20330e+04   -4.77502e+06    9.34448e+05   -3.84058e+06   -3.72648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.00684e+02   -3.61429e+01    4.78821e-06

           Step           Time
       26035000    52070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56596e+03    2.59759e+04    1.77210e+04    1.70144e+03   -4.33862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17401e+03    1.50823e+05    7.99542e+05   -4.45233e+04   -5.77601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20000e+04   -4.77937e+06    9.39826e+05   -3.83954e+06   -3.72656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14051e+02   -2.02476e+02    6.51937e+01    4.95004e-06

           Step           Time
       26040000    52080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52708e+03    2.62561e+04    1.78341e+04    1.62592e+03   -4.49639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07020e+03    1.50743e+05    7.98072e+05   -4.43817e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24973e+04   -4.77554e+06    9.39834e+05   -3.83571e+06   -3.72648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14054e+02   -2.01191e+02    3.04633e+01    4.93347e-06

           Step           Time
       26045000    52090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36481e+03    2.60873e+04    1.76884e+04    1.60504e+03   -4.31539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05712e+03    1.51198e+05    7.97099e+05   -4.44116e+04   -5.77091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20759e+04   -4.77646e+06    9.35900e+05   -3.84056e+06   -3.72642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01462e+02    2.34094e+01    5.05307e-06

           Step           Time
       26050000    52100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48716e+03    2.59076e+04    1.76827e+04    1.56037e+03   -4.37293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95926e+03    1.51057e+05    7.95610e+05   -4.43721e+04   -5.76671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23161e+04   -4.77387e+06    9.37605e+05   -3.83627e+06   -3.72649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.01104e+02    8.03714e+00    4.90028e-06

           Step           Time
       26055000    52110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53227e+03    2.60208e+04    1.78150e+04    1.60356e+03   -4.46092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26766e+03    1.50989e+05    7.97949e+05   -4.43879e+04   -5.77376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24135e+04   -4.77802e+06    9.36151e+05   -3.84187e+06   -3.72635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.01248e+02    2.14705e+01    4.87686e-06

           Step           Time
       26060000    52120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54080e+03    2.60614e+04    1.78647e+04    1.63959e+03   -4.41637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18554e+03    1.50908e+05    7.94121e+05   -4.43679e+04   -5.76644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20473e+04   -4.77486e+06    9.38398e+05   -3.83646e+06   -3.72640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.01066e+02   -4.45827e+01    4.77797e-06

           Step           Time
       26065000    52130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57983e+03    2.63253e+04    1.79098e+04    1.52626e+03   -4.37637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07964e+03    1.50872e+05    7.94294e+05   -4.44600e+04   -5.76479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23447e+04   -4.77269e+06    9.37336e+05   -3.83536e+06   -3.72636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.01901e+02    1.49992e+01    4.87662e-06

           Step           Time
       26070000    52140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26629e+03    2.59804e+04    1.77565e+04    1.63928e+03   -4.46154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13650e+03    1.51060e+05    7.96867e+05   -4.44079e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23182e+04   -4.77634e+06    9.36317e+05   -3.84003e+06   -3.72635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.01429e+02    3.28327e+01    4.90141e-06

           Step           Time
       26075000    52150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51196e+03    2.58596e+04    1.78781e+04    1.64826e+03   -4.26772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07610e+03    1.50606e+05    7.94958e+05   -4.43665e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17609e+04   -4.77902e+06    9.36732e+05   -3.84229e+06   -3.72630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.01054e+02   -6.95129e+01    5.07007e-06

           Step           Time
       26080000    52160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21217e+03    2.61856e+04    1.77316e+04    1.59890e+03   -4.36885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06073e+03    1.50621e+05    7.97503e+05   -4.44490e+04   -5.77762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21196e+04   -4.78341e+06    9.40677e+05   -3.84273e+06   -3.72630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14335e+02   -2.01802e+02   -1.93016e+01    4.96714e-06

           Step           Time
       26085000    52170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35461e+03    2.59594e+04    1.75343e+04    1.59712e+03   -4.39401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04048e+03    1.50469e+05    7.98694e+05   -4.45225e+04   -5.77771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20212e+04   -4.78296e+06    9.36230e+05   -3.84672e+06   -3.72635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.02469e+02    1.60710e+01    4.95300e-06

           Step           Time
       26090000    52180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51346e+03    2.61339e+04    1.74222e+04    1.65576e+03   -4.31484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00416e+03    1.50643e+05    7.99166e+05   -4.44275e+04   -5.77714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23628e+04   -4.78098e+06    9.38422e+05   -3.84256e+06   -3.72631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.01606e+02    1.38790e+01    4.99820e-06

           Step           Time
       26095000    52190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19473e+03    2.60172e+04    1.75842e+04    1.55252e+03   -4.39617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13854e+03    1.51015e+05    7.95123e+05   -4.44202e+04   -5.76833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20210e+04   -4.77650e+06    9.35900e+05   -3.84060e+06   -3.72631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.01540e+02    1.45750e+01    4.85927e-06

           Step           Time
       26100000    52200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70484e+03    2.57727e+04    1.76621e+04    1.75106e+03   -4.37905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23458e+03    1.50632e+05    7.95702e+05   -4.44089e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21366e+04   -4.77524e+06    9.35820e+05   -3.83942e+06   -3.72627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.01438e+02   -5.74649e+00    4.95182e-06

           Step           Time
       26105000    52210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71964e+03    2.59796e+04    1.77958e+04    1.58588e+03   -4.42411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01386e+03    1.50916e+05    7.97490e+05   -4.43489e+04   -5.76843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21217e+04   -4.77358e+06    9.37355e+05   -3.83623e+06   -3.72622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.00895e+02   -1.49274e+01    4.95151e-06

           Step           Time
       26110000    52220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46304e+03    2.61430e+04    1.77316e+04    1.70478e+03   -4.45401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01457e+03    1.51339e+05    8.00407e+05   -4.43115e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22616e+04   -4.77305e+06    9.40949e+05   -3.83210e+06   -3.72620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14426e+02   -2.00556e+02    3.18550e+01    4.93398e-06

           Step           Time
       26115000    52230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38477e+03    2.61510e+04    1.78113e+04    1.69538e+03   -4.45137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99736e+03    1.50787e+05    7.94684e+05   -4.43945e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22959e+04   -4.77407e+06    9.35987e+05   -3.83809e+06   -3.72623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01307e+02   -2.98297e+01    4.88053e-06

           Step           Time
       26120000    52240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27010e+03    2.57108e+04    1.76038e+04    1.66933e+03   -4.38163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25977e+03    1.50468e+05    7.98474e+05   -4.44213e+04   -5.77377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19619e+04   -4.77916e+06    9.37109e+05   -3.84205e+06   -3.72621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.01550e+02    2.90887e+01    5.01810e-06

           Step           Time
       26125000    52250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45075e+03    2.58853e+04    1.76736e+04    1.63799e+03   -4.32012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13394e+03    1.50288e+05    7.95650e+05   -4.43553e+04   -5.76773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22745e+04   -4.77541e+06    9.34079e+05   -3.84133e+06   -3.72616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12131e+02   -2.00952e+02   -1.59208e+01    4.78590e-06

Writing checkpoint, step 26129200 at Mon Mar 25 12:36:56 2024


           Step           Time
       26130000    52260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68027e+03    2.60063e+04    1.78849e+04    1.63723e+03   -4.47876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13036e+03    1.50855e+05    7.96289e+05   -4.43613e+04   -5.76945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19606e+04   -4.77584e+06    9.36161e+05   -3.83968e+06   -3.72608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.01007e+02   -2.59733e+01    4.80946e-06

           Step           Time
       26135000    52270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55722e+03    2.62419e+04    1.77454e+04    1.59747e+03   -4.43769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01981e+03    1.50053e+05    8.00295e+05   -4.44090e+04   -5.77536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23274e+04   -4.77837e+06    9.37082e+05   -3.84129e+06   -3.72611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01438e+02    6.40019e+01    4.84990e-06

           Step           Time
       26140000    52280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21778e+03    2.64735e+04    1.77337e+04    1.60264e+03   -4.45664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29828e+03    1.51038e+05    7.98456e+05   -4.44313e+04   -5.77054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20279e+04   -4.77458e+06    9.38750e+05   -3.83583e+06   -3.72611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.01641e+02    7.66066e+01    4.81563e-06

           Step           Time
       26145000    52290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39174e+03    2.59890e+04    1.74997e+04    1.57216e+03   -4.28252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15462e+03    1.50634e+05    7.94008e+05   -4.43106e+04   -5.76333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21122e+04   -4.77256e+06    9.35152e+05   -3.83741e+06   -3.72614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.00548e+02   -3.35824e+01    4.85745e-06

           Step           Time
       26150000    52300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46569e+03    2.62017e+04    1.77193e+04    1.64130e+03   -4.32817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07455e+03    1.50372e+05    7.94978e+05   -4.44582e+04   -5.76799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20822e+04   -4.77624e+06    9.37304e+05   -3.83894e+06   -3.72604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.01885e+02   -8.58070e+00    4.95666e-06

           Step           Time
       26155000    52310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60318e+03    2.59005e+04    1.77043e+04    1.62300e+03   -4.38409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12268e+03    1.50473e+05    7.93680e+05   -4.44047e+04   -5.76758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18772e+04   -4.77739e+06    9.38244e+05   -3.83914e+06   -3.72611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.01400e+02   -6.34007e+01    4.99030e-06

           Step           Time
       26160000    52320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28409e+03    2.58302e+04    1.77178e+04    1.65436e+03   -4.54187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26249e+03    1.50769e+05    7.95976e+05   -4.43700e+04   -5.77396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18954e+04   -4.78148e+06    9.36932e+05   -3.84455e+06   -3.72604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.01086e+02   -5.13229e+00    4.78237e-06

           Step           Time
       26165000    52330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66893e+03    2.56877e+04    1.76051e+04    1.62037e+03   -4.30216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16664e+03    1.50602e+05    7.96820e+05   -4.44811e+04   -5.77338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19780e+04   -4.78001e+06    9.36052e+05   -3.84396e+06   -3.72606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.02093e+02   -1.36041e+01    4.95336e-06

           Step           Time
       26170000    52340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53247e+03    2.54242e+04    1.77293e+04    1.50460e+03   -4.34809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22344e+03    1.51275e+05    7.95821e+05   -4.43654e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23151e+04   -4.77888e+06    9.35052e+05   -3.84383e+06   -3.72604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12456e+02   -2.01044e+02   -1.47200e+01    4.85253e-06

           Step           Time
       26175000    52350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52391e+03    2.59045e+04    1.77875e+04    1.69768e+03   -4.38802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07466e+03    1.50842e+05    7.99206e+05   -4.44375e+04   -5.77468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20526e+04   -4.77842e+06    9.35074e+05   -3.84334e+06   -3.72596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.01697e+02    2.89550e+01    4.81092e-06

           Step           Time
       26180000    52360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32788e+03    2.58782e+04    1.78533e+04    1.68369e+03   -4.40517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06425e+03    1.50811e+05    7.95163e+05   -4.44012e+04   -5.76642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23236e+04   -4.77413e+06    9.38772e+05   -3.83535e+06   -3.72604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.01368e+02   -2.93681e+01    4.88418e-06

           Step           Time
       26185000    52370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43314e+03    2.62431e+04    1.75574e+04    1.50926e+03   -4.38020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12475e+03    1.50446e+05    7.95556e+05   -4.43482e+04   -5.76540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20881e+04   -4.77317e+06    9.34656e+05   -3.83851e+06   -3.72592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.00888e+02   -1.95489e+01    4.81042e-06

           Step           Time
       26190000    52380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45544e+03    2.55687e+04    1.76560e+04    1.61520e+03   -4.37135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05196e+03    1.51007e+05    7.98532e+05   -4.44390e+04   -5.77629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20905e+04   -4.78112e+06    9.38246e+05   -3.84288e+06   -3.72591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.01711e+02   -5.00444e+00    4.91764e-06

           Step           Time
       26195000    52390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68625e+03    2.59081e+04    1.74693e+04    1.61739e+03   -4.48090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13211e+03    1.51126e+05    7.97885e+05   -4.43954e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22932e+04   -4.77350e+06    9.34007e+05   -3.83950e+06   -3.72584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.01316e+02    4.77679e+01    4.88496e-06

           Step           Time
       26200000    52400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63967e+03    2.63900e+04    1.77245e+04    1.61199e+03   -4.31638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01616e+03    1.50112e+05    7.95491e+05   -4.44422e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18844e+04   -4.77672e+06    9.35751e+05   -3.84097e+06   -3.72587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.01740e+02   -2.77051e+01    4.91667e-06

           Step           Time
       26205000    52410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31843e+03    2.53665e+04    1.75419e+04    1.54323e+03   -4.33048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11144e+03    1.51204e+05    7.96834e+05   -4.44268e+04   -5.77434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21859e+04   -4.78099e+06    9.33827e+05   -3.84716e+06   -3.72582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.01600e+02   -2.24910e+01    4.82720e-06

           Step           Time
       26210000    52420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34236e+03    2.62417e+04    1.76560e+04    1.64384e+03   -4.40754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97272e+03    1.51097e+05    7.96840e+05   -4.43800e+04   -5.77020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19429e+04   -4.77625e+06    9.34178e+05   -3.84207e+06   -3.72580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.01176e+02   -2.56427e+01    4.88169e-06

           Step           Time
       26215000    52430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57488e+03    2.59037e+04    1.79719e+04    1.59183e+03   -4.38189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07458e+03    1.50618e+05    7.94047e+05   -4.44217e+04   -5.76618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23757e+04   -4.77482e+06    9.38678e+05   -3.83615e+06   -3.72578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.01554e+02   -4.48229e+01    4.85482e-06

           Step           Time
       26220000    52440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91184e+03    2.60917e+04    1.76463e+04    1.54249e+03   -4.24956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05411e+03    1.50009e+05    7.95199e+05   -4.43808e+04   -5.76654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22697e+04   -4.77444e+06    9.37073e+05   -3.83737e+06   -3.72575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.01184e+02   -5.49902e+01    4.87775e-06

           Step           Time
       26225000    52450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32238e+03    2.64147e+04    1.77247e+04    1.68991e+03   -4.32960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21573e+03    1.50991e+05    7.95202e+05   -4.43681e+04   -5.76703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23072e+04   -4.77386e+06    9.38552e+05   -3.83531e+06   -3.72572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.01069e+02   -2.15551e+01    5.00842e-06

           Step           Time
       26230000    52460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37764e+03    2.58565e+04    1.76991e+04    1.60051e+03   -4.22081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97106e+03    1.50833e+05    7.96212e+05   -4.43984e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18257e+04   -4.77600e+06    9.37392e+05   -3.83861e+06   -3.72575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.01343e+02   -2.26873e+01    4.95705e-06

           Step           Time
       26235000    52470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45181e+03    2.64354e+04    1.76700e+04    1.60831e+03   -4.29535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18719e+03    1.50344e+05    7.98854e+05   -4.44328e+04   -5.77491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20836e+04   -4.77901e+06    9.36729e+05   -3.84228e+06   -3.72567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.01655e+02    5.07146e+01    4.95798e-06

           Step           Time
       26240000    52480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39021e+03    2.61996e+04    1.76331e+04    1.69634e+03   -4.27871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03310e+03    1.50197e+05    8.00576e+05   -4.44276e+04   -5.77728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20908e+04   -4.78017e+06    9.37514e+05   -3.84266e+06   -3.72567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.01607e+02    2.08314e+01    5.02949e-06

           Step           Time
       26245000    52490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59821e+03    2.60178e+04    1.77576e+04    1.59486e+03   -4.40704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01040e+03    1.50765e+05    7.98594e+05   -4.44496e+04   -5.77567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19894e+04   -4.78020e+06    9.34789e+05   -3.84541e+06   -3.72563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.01806e+02    5.28816e+00    4.98618e-06

           Step           Time
       26250000    52500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47595e+03    2.56730e+04    1.77570e+04    1.46360e+03   -4.39349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10707e+03    1.51163e+05    7.96249e+05   -4.44154e+04   -5.77002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22881e+04   -4.77665e+06    9.34571e+05   -3.84208e+06   -3.72565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.01497e+02    2.71353e+00    4.90528e-06

           Step           Time
       26255000    52510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56982e+03    2.53105e+04    1.76960e+04    1.63187e+03   -4.29275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29455e+03    1.50977e+05    7.98740e+05   -4.44491e+04   -5.77417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21329e+04   -4.77856e+06    9.35137e+05   -3.84342e+06   -3.72559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.01802e+02    6.84955e+01    4.91863e-06

           Step           Time
       26260000    52520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50724e+03    2.58408e+04    1.79715e+04    1.63977e+03   -4.40981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19024e+03    1.50793e+05    7.94874e+05   -4.44034e+04   -5.76630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22821e+04   -4.77402e+06    9.36672e+05   -3.83734e+06   -3.72552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.01388e+02   -1.91385e+01    5.12579e-06

           Step           Time
       26265000    52530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48196e+03    2.62801e+04    1.77876e+04    1.65535e+03   -4.28106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34003e+03    1.50478e+05    7.95143e+05   -4.43593e+04   -5.76831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22272e+04   -4.77556e+06    9.38042e+05   -3.83751e+06   -3.72550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.00989e+02   -1.43064e+01    4.85079e-06

           Step           Time
       26270000    52540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56789e+03    2.58411e+04    1.77232e+04    1.67095e+03   -4.40276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99943e+03    1.50270e+05    7.96002e+05   -4.44561e+04   -5.76615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21223e+04   -4.77381e+06    9.36076e+05   -3.83773e+06   -3.72549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01866e+02    4.81762e+01    4.90709e-06

           Step           Time
       26275000    52550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73577e+03    2.58795e+04    1.77051e+04    1.56260e+03   -4.34803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84112e+03    1.50505e+05    7.95458e+05   -4.45030e+04   -5.76864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17952e+04   -4.77701e+06    9.38236e+05   -3.83877e+06   -3.72551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.02291e+02   -5.71906e+00    4.98576e-06

           Step           Time
       26280000    52560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60737e+03    2.58367e+04    1.75150e+04    1.59556e+03   -4.37923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09795e+03    1.50387e+05    7.98633e+05   -4.44685e+04   -5.77619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21003e+04   -4.78126e+06    9.36148e+05   -3.84512e+06   -3.72538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.01978e+02    2.57326e+01    4.86181e-06

           Step           Time
       26285000    52570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71802e+03    2.61824e+04    1.74724e+04    1.68843e+03   -4.48357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93396e+03    1.50156e+05    7.98237e+05   -4.44954e+04   -5.77506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21701e+04   -4.78048e+06    9.34771e+05   -3.84571e+06   -3.72534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.02222e+02    4.02143e+01    4.93692e-06

           Step           Time
       26290000    52580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62611e+03    2.60593e+04    1.76015e+04    1.55584e+03   -4.32510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15977e+03    1.50187e+05    7.98861e+05   -4.43766e+04   -5.77289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26181e+04   -4.77692e+06    9.34493e+05   -3.84243e+06   -3.72530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.01145e+02    3.60420e+01    4.88927e-06

           Step           Time
       26295000    52590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30715e+03    2.62765e+04    1.77058e+04    1.59925e+03   -4.31228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03415e+03    1.50693e+05    8.00546e+05   -4.44080e+04   -5.77714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21776e+04   -4.77952e+06    9.34786e+05   -3.84474e+06   -3.72536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.01430e+02    5.00558e+01    4.98270e-06

           Step           Time
       26300000    52600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29392e+03    2.56527e+04    1.79735e+04    1.57715e+03   -4.31339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11387e+03    1.50951e+05    7.95376e+05   -4.44324e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20430e+04   -4.77622e+06    9.35955e+05   -3.84026e+06   -3.72531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.01651e+02   -1.00893e+01    4.91480e-06

           Step           Time
       26305000    52610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50130e+03    2.62276e+04    1.77736e+04    1.64174e+03   -4.35867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15619e+03    1.50720e+05    7.97580e+05   -4.44932e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21053e+04   -4.77575e+06    9.37854e+05   -3.83789e+06   -3.72526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.02203e+02    6.42785e+01    4.88401e-06

           Step           Time
       26310000    52620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67562e+03    2.59710e+04    1.77471e+04    1.64589e+03   -4.28397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14851e+03    1.50418e+05    7.97776e+05   -4.44521e+04   -5.77336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23774e+04   -4.77833e+06    9.38855e+05   -3.83948e+06   -3.72522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.01829e+02    5.48004e+01    4.95884e-06

           Step           Time
       26315000    52630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47855e+03    2.61747e+04    1.76479e+04    1.58725e+03   -4.30793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10220e+03    1.50167e+05    7.95249e+05   -4.44300e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19567e+04   -4.77854e+06    9.36951e+05   -3.84159e+06   -3.72525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.01629e+02   -1.80555e+01    4.84118e-06

           Step           Time
       26320000    52640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56123e+03    2.63248e+04    1.76593e+04    1.71607e+03   -4.26237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10265e+03    1.50491e+05    7.97517e+05   -4.44140e+04   -5.76871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21844e+04   -4.77383e+06    9.38237e+05   -3.83560e+06   -3.72515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.01484e+02    9.26314e+00    4.95654e-06

           Step           Time
       26325000    52650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35640e+03    2.57924e+04    1.78566e+04    1.66811e+03   -4.40032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16410e+03    1.51294e+05    7.98207e+05   -4.43561e+04   -5.77311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23517e+04   -4.77717e+06    9.38506e+05   -3.83867e+06   -3.72517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.00960e+02   -4.26627e+00    4.81744e-06

Writing checkpoint, step 26328800 at Mon Mar 25 12:51:56 2024


           Step           Time
       26330000    52660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51680e+03    2.58509e+04    1.74846e+04    1.69597e+03   -4.32752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08218e+03    1.50567e+05    7.97345e+05   -4.44170e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23229e+04   -4.77923e+06    9.38726e+05   -3.84050e+06   -3.72512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.01511e+02   -8.06253e+00    4.94957e-06

           Step           Time
       26335000    52670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58849e+03    2.59621e+04    1.75463e+04    1.61617e+03   -4.26436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99809e+03    1.50832e+05    7.95272e+05   -4.43730e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21386e+04   -4.77581e+06    9.34980e+05   -3.84083e+06   -3.72505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.01113e+02   -8.91458e+00    4.89282e-06

           Step           Time
       26340000    52680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67612e+03    2.57710e+04    1.75882e+04    1.70350e+03   -4.32759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07527e+03    1.50346e+05    7.90720e+05   -4.44316e+04   -5.76239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22625e+04   -4.77501e+06    9.38557e+05   -3.83645e+06   -3.72508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.01644e+02   -5.67537e+01    4.83320e-06

           Step           Time
       26345000    52690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37019e+03    2.61473e+04    1.77113e+04    1.60488e+03   -4.45602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22456e+03    1.50350e+05    7.95601e+05   -4.44383e+04   -5.76823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21591e+04   -4.77595e+06    9.35927e+05   -3.84003e+06   -3.72501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.01704e+02    1.25617e+01    4.88708e-06

           Step           Time
       26350000    52700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40528e+03    2.60708e+04    1.76263e+04    1.57501e+03   -4.27631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12680e+03    1.50402e+05    7.95157e+05   -4.44254e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19533e+04   -4.77915e+06    9.35687e+05   -3.84346e+06   -3.72499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.01587e+02   -4.43849e+00    4.88098e-06

           Step           Time
       26355000    52710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53127e+03    2.59257e+04    1.78517e+04    1.64830e+03   -4.27872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15780e+03    1.50531e+05    7.97544e+05   -4.44540e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21131e+04   -4.77548e+06    9.34018e+05   -3.84147e+06   -3.72494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.01847e+02    1.75787e+01    4.94028e-06

           Step           Time
       26360000    52720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45900e+03    2.54566e+04    1.77324e+04    1.57821e+03   -4.25254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04954e+03    1.50629e+05    7.93992e+05   -4.44289e+04   -5.76995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20319e+04   -4.77970e+06    9.35667e+05   -3.84403e+06   -3.72496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.01619e+02   -5.90993e+01    4.70232e-06

           Step           Time
       26365000    52730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55281e+03    2.68754e+04    1.77303e+04    1.62938e+03   -4.23092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05297e+03    1.50211e+05    7.95532e+05   -4.43628e+04   -5.76383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20380e+04   -4.77081e+06    9.38323e+05   -3.83248e+06   -3.72492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.01021e+02   -5.55354e+00    4.88987e-06

           Step           Time
       26370000    52740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40913e+03    2.61325e+04    1.75318e+04    1.56935e+03   -4.37671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01915e+03    1.50102e+05    8.04108e+05   -4.44170e+04   -5.78005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22884e+04   -4.77968e+06    9.36229e+05   -3.84346e+06   -3.72485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.01511e+02    1.05219e+02    4.93435e-06

           Step           Time
       26375000    52750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46656e+03    2.59520e+04    1.76188e+04    1.59639e+03   -4.24371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16432e+03    1.50597e+05    8.02003e+05   -4.44397e+04   -5.77542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20304e+04   -4.77668e+06    9.37288e+05   -3.83939e+06   -3.72492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.01717e+02    7.25275e+01    4.83206e-06

           Step           Time
       26380000    52760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43927e+03    2.62253e+04    1.77177e+04    1.61514e+03   -4.29982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09758e+03    1.50005e+05    7.96261e+05   -4.44059e+04   -5.77394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20022e+04   -4.78128e+06    9.37265e+05   -3.84402e+06   -3.72489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.01411e+02   -5.95013e+01    4.87286e-06

           Step           Time
       26385000    52770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49814e+03    2.62004e+04    1.76090e+04    1.71428e+03   -4.39652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13351e+03    1.50316e+05    7.96081e+05   -4.44007e+04   -5.77017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21225e+04   -4.77729e+06    9.33843e+05   -3.84345e+06   -3.72478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.01364e+02   -1.91563e+01    4.87124e-06

           Step           Time
       26390000    52780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26354e+03    2.58059e+04    1.75358e+04    1.60681e+03   -4.19981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17994e+03    1.50689e+05    8.00256e+05   -4.43879e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23557e+04   -4.77869e+06    9.35010e+05   -3.84368e+06   -3.72480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12441e+02   -2.01248e+02    4.41000e+01    5.01428e-06

           Step           Time
       26395000    52790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31779e+03    2.57413e+04    1.75831e+04    1.61208e+03   -4.23834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11580e+03    1.50720e+05    7.95543e+05   -4.44405e+04   -5.76841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25001e+04   -4.77595e+06    9.35519e+05   -3.84043e+06   -3.72488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.01724e+02    6.00061e+00    4.82089e-06

           Step           Time
       26400000    52800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29496e+03    2.55144e+04    1.77878e+04    1.65009e+03   -4.36250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30283e+03    1.51013e+05    7.91260e+05   -4.43991e+04   -5.76592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20238e+04   -4.77784e+06    9.36336e+05   -3.84150e+06   -3.72481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.01349e+02   -6.78282e+01    4.79361e-06

           Step           Time
       26405000    52810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42742e+03    2.56891e+04    1.77562e+04    1.63109e+03   -4.30720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12640e+03    1.50838e+05    7.92163e+05   -4.43749e+04   -5.76246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22928e+04   -4.77322e+06    9.35970e+05   -3.83725e+06   -3.72485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01130e+02   -5.94015e+01    4.64255e-06

           Step           Time
       26410000    52820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57291e+03    2.58084e+04    1.74171e+04    1.53666e+03   -4.27841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20856e+03    1.50564e+05    7.93158e+05   -4.44336e+04   -5.76730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20344e+04   -4.77771e+06    9.35460e+05   -3.84225e+06   -3.72478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.01661e+02   -5.41369e+01    4.80673e-06

           Step           Time
       26415000    52830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13161e+03    2.59830e+04    1.77027e+04    1.53449e+03   -4.28237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12248e+03    1.51136e+05    7.94580e+05   -4.44520e+04   -5.76972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24851e+04   -4.77778e+06    9.35108e+05   -3.84267e+06   -3.72475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.01828e+02    1.31068e+01    4.81755e-06

           Step           Time
       26420000    52840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59983e+03    2.56971e+04    1.76556e+04    1.48787e+03   -4.30796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05305e+03    1.50528e+05    7.94893e+05   -4.43660e+04   -5.76860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21197e+04   -4.77724e+06    9.35504e+05   -3.84174e+06   -3.72472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.01049e+02   -5.98742e+01    4.89512e-06

           Step           Time
       26425000    52850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65024e+03    2.60421e+04    1.76341e+04    1.63754e+03   -4.27785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03629e+03    1.50728e+05    7.92971e+05   -4.44326e+04   -5.76595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23646e+04   -4.77560e+06    9.36704e+05   -3.83890e+06   -3.72470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.01653e+02   -5.40202e+01    4.80432e-06

           Step           Time
       26430000    52860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42430e+03    2.61144e+04    1.77504e+04    1.58352e+03   -4.20467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19896e+03    1.50022e+05    7.99945e+05   -4.44370e+04   -5.77708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20503e+04   -4.78063e+06    9.35886e+05   -3.84475e+06   -3.72470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.01693e+02    5.08284e+01    4.69715e-06

           Step           Time
       26435000    52870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57703e+03    2.59041e+04    1.78230e+04    1.67213e+03   -4.15090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22218e+03    1.50184e+05    7.97731e+05   -4.44262e+04   -5.77144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21397e+04   -4.77677e+06    9.36475e+05   -3.84029e+06   -3.72472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.01595e+02    4.66541e+00    4.80730e-06

           Step           Time
       26440000    52880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16489e+03    2.60651e+04    1.75832e+04    1.67525e+03   -4.39058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25203e+03    1.50820e+05    7.96945e+05   -4.44785e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21120e+04   -4.77290e+06    9.38219e+05   -3.83468e+06   -3.72468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.02069e+02    8.51699e+01    4.76187e-06

           Step           Time
       26445000    52890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49065e+03    2.56080e+04    1.76704e+04    1.64568e+03   -4.25159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19723e+03    1.50462e+05    7.98382e+05   -4.43968e+04   -5.77268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23243e+04   -4.77754e+06    9.37396e+05   -3.84015e+06   -3.72470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.01329e+02    2.04861e+01    4.99157e-06

           Step           Time
       26450000    52900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55121e+03    2.58917e+04    1.76014e+04    1.66682e+03   -4.34471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15319e+03    1.50254e+05    7.98709e+05   -4.43896e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22763e+04   -4.77266e+06    9.36589e+05   -3.83607e+06   -3.72465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.01263e+02    8.00394e+01    4.84755e-06

           Step           Time
       26455000    52910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30087e+03    2.60664e+04    1.77923e+04    1.63397e+03   -4.35236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07485e+03    1.50088e+05    7.96348e+05   -4.44232e+04   -5.77203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23323e+04   -4.77917e+06    9.36854e+05   -3.84231e+06   -3.72465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.01567e+02    3.00388e+00    4.82107e-06

           Step           Time
       26460000    52920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46670e+03    2.62833e+04    1.76436e+04    1.68669e+03   -4.25299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23114e+03    1.50317e+05    7.96228e+05   -4.43678e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21646e+04   -4.77462e+06    9.37225e+05   -3.83739e+06   -3.72467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01066e+02    1.31209e+01    4.94059e-06

           Step           Time
       26465000    52930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66511e+03    2.57757e+04    1.78682e+04    1.61603e+03   -4.23201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12565e+03    1.50317e+05    7.94328e+05   -4.43443e+04   -5.76667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22299e+04   -4.77532e+06    9.34732e+05   -3.84059e+06   -3.72464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.00853e+02   -6.51568e+01    4.77921e-06

           Step           Time
       26470000    52940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45595e+03    2.58530e+04    1.74735e+04    1.61014e+03   -4.27615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20161e+03    1.51055e+05    7.96392e+05   -4.44643e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20310e+04   -4.77787e+06    9.34350e+05   -3.84352e+06   -3.72460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.01940e+02   -7.10890e+00    4.66707e-06

           Step           Time
       26475000    52950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68513e+03    2.62811e+04    1.75467e+04    1.62396e+03   -4.39943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08370e+03    1.50629e+05    7.92808e+05   -4.43482e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21563e+04   -4.77610e+06    9.37408e+05   -3.83869e+06   -3.72459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.00888e+02   -6.41633e+01    4.87004e-06

           Step           Time
       26480000    52960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34533e+03    2.61678e+04    1.74954e+04    1.57275e+03   -4.25538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09725e+03    1.50511e+05    7.88807e+05   -4.43220e+04   -5.76018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19435e+04   -4.77482e+06    9.36621e+05   -3.83820e+06   -3.72463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.00651e+02   -1.26061e+02    4.72029e-06

           Step           Time
       26485000    52970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67987e+03    2.57602e+04    1.75058e+04    1.62597e+03   -4.36629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14798e+03    1.50542e+05    7.93855e+05   -4.43897e+04   -5.76784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23609e+04   -4.77712e+06    9.36234e+05   -3.84088e+06   -3.72453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.01264e+02   -4.76500e+01    4.78808e-06

           Step           Time
       26490000    52980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33131e+03    2.67069e+04    1.78704e+04    1.68411e+03   -4.30291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06203e+03    1.50114e+05    7.99228e+05   -4.44216e+04   -5.77105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19570e+04   -4.77482e+06    9.41081e+05   -3.83374e+06   -3.72455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.01553e+02    5.26096e+01    4.68621e-06

           Step           Time
       26495000    52990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54876e+03    2.61975e+04    1.76479e+04    1.53980e+03   -4.41261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23602e+03    1.50073e+05    7.98628e+05   -4.44208e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21900e+04   -4.77606e+06    9.36804e+05   -3.83925e+06   -3.72453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01545e+02    6.02460e+01    4.80674e-06

           Step           Time
       26500000    53000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57390e+03    2.64745e+04    1.76116e+04    1.54943e+03   -4.26909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12581e+03    1.49977e+05    7.97870e+05   -4.44642e+04   -5.77141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20124e+04   -4.77695e+06    9.38992e+05   -3.83796e+06   -3.72448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.01939e+02    4.39944e+01    4.76150e-06

           Step           Time
       26505000    53010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32362e+03    2.55407e+04    1.74855e+04    1.54102e+03   -4.21154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12562e+03    1.50497e+05    7.97630e+05   -4.44132e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18685e+04   -4.78018e+06    9.31348e+05   -3.84883e+06   -3.72449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11218e+02   -2.01477e+02    1.24225e+01    4.77091e-06

           Step           Time
       26510000    53020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67889e+03    2.59043e+04    1.78856e+04    1.64640e+03   -4.26892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05488e+03    1.50226e+05    7.95030e+05   -4.43498e+04   -5.76515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22479e+04   -4.77310e+06    9.35781e+05   -3.83731e+06   -3.72458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.00903e+02   -3.82575e+01    4.80958e-06

           Step           Time
       26515000    53030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55625e+03    2.63398e+04    1.77420e+04    1.61253e+03   -4.22302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23742e+03    1.50384e+05    7.92612e+05   -4.43678e+04   -5.76357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22799e+04   -4.77340e+06    9.39303e+05   -3.83410e+06   -3.72451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.01065e+02   -4.28302e+01    4.94479e-06

           Step           Time
       26520000    53040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07564e+03    2.61411e+04    1.77693e+04    1.58826e+03   -4.25072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09868e+03    1.50289e+05    7.94531e+05   -4.43666e+04   -5.76796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20872e+04   -4.77699e+06    9.38655e+05   -3.83834e+06   -3.72452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.01055e+02   -2.98502e+01    4.73568e-06

           Step           Time
       26525000    53050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64054e+03    2.58408e+04    1.78288e+04    1.57451e+03   -4.28517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24036e+03    1.50753e+05    7.92062e+05   -4.43719e+04   -5.76001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23744e+04   -4.77036e+06    9.36464e+05   -3.83389e+06   -3.72446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.01102e+02   -4.09863e+01    4.86862e-06

           Step           Time
       26530000    53060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40226e+03    2.60593e+04    1.76236e+04    1.47994e+03   -4.28567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14465e+03    1.50390e+05    7.98148e+05   -4.43687e+04   -5.76816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22000e+04   -4.77336e+06    9.35971e+05   -3.83739e+06   -3.72446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.01074e+02    2.30730e+01    4.74107e-06

Writing checkpoint, step 26531400 at Mon Mar 25 13:06:56 2024


           Step           Time
       26535000    53070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51037e+03    2.60839e+04    1.78280e+04    1.65071e+03   -4.43409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15799e+03    1.51190e+05    7.99049e+05   -4.44353e+04   -5.77029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22536e+04   -4.77343e+06    9.35541e+05   -3.83789e+06   -3.72441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.01677e+02    6.01329e+01    4.79087e-06

           Step           Time
       26540000    53080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47953e+03    2.58095e+04    1.76891e+04    1.64832e+03   -4.25859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15864e+03    1.50774e+05    7.96258e+05   -4.44158e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21092e+04   -4.77909e+06    9.35159e+05   -3.84393e+06   -3.72444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.01501e+02    1.62923e+01    4.82763e-06

           Step           Time
       26545000    53090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66537e+03    2.61551e+04    1.76856e+04    1.56250e+03   -4.29687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95990e+03    1.50586e+05    7.94104e+05   -4.44137e+04   -5.76544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20582e+04   -4.77438e+06    9.36304e+05   -3.83807e+06   -3.72439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.01482e+02   -1.93407e+01    4.87420e-06

           Step           Time
       26550000    53100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50328e+03    2.56800e+04    1.76221e+04    1.52841e+03   -4.40262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27018e+03    1.51371e+05    7.93736e+05   -4.43717e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22838e+04   -4.77495e+06    9.35610e+05   -3.83934e+06   -3.72439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.01101e+02   -3.00014e+01    4.79196e-06

           Step           Time
       26555000    53110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31912e+03    2.58325e+04    1.76148e+04    1.53289e+03   -4.35231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04696e+03    1.50492e+05    7.99922e+05   -4.44561e+04   -5.77868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20665e+04   -4.78266e+06    9.35887e+05   -3.84678e+06   -3.72439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.01866e+02    2.88031e+01    4.82197e-06

           Step           Time
       26560000    53120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60329e+03    2.58828e+04    1.75635e+04    1.63477e+03   -4.46847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10919e+03    1.50566e+05    8.00631e+05   -4.43934e+04   -5.77204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23018e+04   -4.77461e+06    9.37620e+05   -3.83699e+06   -3.72433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.01297e+02    4.44419e+01    4.82471e-06

           Step           Time
       26565000    53130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49641e+03    2.62974e+04    1.78244e+04    1.59721e+03   -4.34559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35565e+03    1.50439e+05    7.93883e+05   -4.44078e+04   -5.76290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23690e+04   -4.77140e+06    9.36649e+05   -3.83475e+06   -3.72430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.01428e+02    1.61443e+01    4.71894e-06

           Step           Time
       26570000    53140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49145e+03    2.56345e+04    1.77731e+04    1.57279e+03   -4.22136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20511e+03    1.50386e+05    7.98153e+05   -4.43670e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20822e+04   -4.77651e+06    9.34594e+05   -3.84192e+06   -3.72429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.01058e+02    2.39898e+01    4.87826e-06

           Step           Time
       26575000    53150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47065e+03    2.56900e+04    1.77153e+04    1.64076e+03   -4.32369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14120e+03    1.50624e+05    7.97518e+05   -4.44207e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23221e+04   -4.77463e+06    9.33832e+05   -3.84080e+06   -3.72427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.01545e+02    3.34408e+01    4.77193e-06

           Step           Time
       26580000    53160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77006e+03    2.62779e+04    1.78199e+04    1.69186e+03   -4.26342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95451e+03    1.50149e+05    7.96838e+05   -4.44159e+04   -5.76974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22174e+04   -4.77570e+06    9.36382e+05   -3.83932e+06   -3.72419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01501e+02   -2.50628e+01    4.86363e-06

           Step           Time
       26585000    53170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42194e+03    2.59585e+04    1.78929e+04    1.59634e+03   -4.41404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19982e+03    1.50624e+05    7.98390e+05   -4.44079e+04   -5.77262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21681e+04   -4.77719e+06    9.35534e+05   -3.84166e+06   -3.72419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.01429e+02    1.97984e+01    4.72100e-06

           Step           Time
       26590000    53180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29215e+03    2.60425e+04    1.76582e+04    1.59515e+03   -4.22689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32917e+03    1.51043e+05    7.95563e+05   -4.43328e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23405e+04   -4.77595e+06    9.37100e+05   -3.83885e+06   -3.72419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.00749e+02    2.19149e+01    4.92412e-06

           Step           Time
       26595000    53190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48769e+03    2.56906e+04    1.77132e+04    1.60876e+03   -4.28745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09617e+03    1.50343e+05    7.97244e+05   -4.44669e+04   -5.77612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21222e+04   -4.78257e+06    9.32701e+05   -3.84987e+06   -3.72419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11670e+02   -2.01964e+02    1.79142e+01    4.71652e-06

           Step           Time
       26600000    53200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47327e+03    2.59998e+04    1.75926e+04    1.55342e+03   -4.35915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11009e+03    1.50851e+05    7.98088e+05   -4.44763e+04   -5.77424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20185e+04   -4.77939e+06    9.35896e+05   -3.84350e+06   -3.72413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.02049e+02    5.18256e+01    4.77494e-06

           Step           Time
       26605000    53210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30734e+03    2.60982e+04    1.79143e+04    1.51852e+03   -4.32271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13408e+03    1.50235e+05    7.97564e+05   -4.44312e+04   -5.77244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22118e+04   -4.77821e+06    9.37259e+05   -3.84095e+06   -3.72415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01640e+02    2.30416e+01    4.88755e-06

           Step           Time
       26610000    53220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83771e+03    2.62597e+04    1.78239e+04    1.58005e+03   -4.37549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97059e+03    1.50062e+05    7.94875e+05   -4.43334e+04   -5.76818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20926e+04   -4.77639e+06    9.36260e+05   -3.84013e+06   -3.72405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.00754e+02   -7.36307e+01    4.72759e-06

           Step           Time
       26615000    53230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71653e+03    2.55588e+04    1.76566e+04    1.62088e+03   -4.14527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12310e+03    1.50663e+05    7.97414e+05   -4.43900e+04   -5.77221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21288e+04   -4.77786e+06    9.37221e+05   -3.84064e+06   -3.72409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.01266e+02    2.38120e+00    4.63462e-06

           Step           Time
       26620000    53240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58752e+03    2.58223e+04    1.76028e+04    1.54416e+03   -4.25238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13224e+03    1.50143e+05    7.98675e+05   -4.44531e+04   -5.77721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20181e+04   -4.78239e+06    9.34451e+05   -3.84794e+06   -3.72397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.01839e+02    1.53595e+01    4.62085e-06

           Step           Time
       26625000    53250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36761e+03    2.62496e+04    1.76692e+04    1.47449e+03   -4.38278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02136e+03    1.49313e+05    7.96281e+05   -4.44327e+04   -5.76853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20469e+04   -4.77692e+06    9.35548e+05   -3.84137e+06   -3.72400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.01654e+02    2.24664e+01    4.78508e-06

           Step           Time
       26630000    53260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54504e+03    2.62776e+04    1.76793e+04    1.68958e+03   -4.30223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05494e+03    1.50042e+05    7.99643e+05   -4.44367e+04   -5.77166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18200e+04   -4.77565e+06    9.35722e+05   -3.83993e+06   -3.72398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.01690e+02    4.27683e+01    4.81353e-06

           Step           Time
       26635000    53270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45829e+03    2.62262e+04    1.75597e+04    1.63544e+03   -4.33281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10576e+03    1.50161e+05    7.96883e+05   -4.44179e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22053e+04   -4.77648e+06    9.35624e+05   -3.84086e+06   -3.72388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.01519e+02    1.39956e+01    4.69689e-06

           Step           Time
       26640000    53280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49738e+03    2.59193e+04    1.77123e+04    1.62718e+03   -4.31268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06439e+03    1.50602e+05    7.94670e+05   -4.43452e+04   -5.76435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21525e+04   -4.77276e+06    9.39899e+05   -3.83286e+06   -3.72394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14075e+02   -2.00861e+02   -4.71202e+01    4.76691e-06

           Step           Time
       26645000    53290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46034e+03    2.59713e+04    1.78013e+04    1.65921e+03   -4.28695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07703e+03    1.50105e+05    7.93645e+05   -4.43822e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20961e+04   -4.77907e+06    9.35970e+05   -3.84310e+06   -3.72386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.01196e+02   -5.30041e+01    4.69041e-06

           Step           Time
       26650000    53300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39092e+03    2.57403e+04    1.77878e+04    1.61135e+03   -4.35189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14447e+03    1.50188e+05    7.95845e+05   -4.44709e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22816e+04   -4.77886e+06    9.37809e+05   -3.84105e+06   -3.72385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.02000e+02    1.03263e+01    4.86984e-06

           Step           Time
       26655000    53310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57242e+03    2.56638e+04    1.78570e+04    1.73329e+03   -4.28222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11718e+03    1.50201e+05    8.01558e+05   -4.43423e+04   -5.77631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23334e+04   -4.77790e+06    9.36081e+05   -3.84182e+06   -3.72381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.00835e+02    5.40792e+01    4.71860e-06

           Step           Time
       26660000    53320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29121e+03    2.63259e+04    1.77738e+04    1.61497e+03   -4.38432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18063e+03    1.50044e+05    7.96966e+05   -4.44198e+04   -5.76960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20619e+04   -4.77615e+06    9.37400e+05   -3.83875e+06   -3.72378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.01537e+02    4.34497e+01    4.86539e-06

           Step           Time
       26665000    53330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07906e+03    2.62604e+04    1.74389e+04    1.63555e+03   -4.32068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30733e+03    1.51330e+05    7.93591e+05   -4.44532e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19429e+04   -4.77631e+06    9.34764e+05   -3.84155e+06   -3.72369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.01839e+02   -9.71242e+00    4.60632e-06

           Step           Time
       26670000    53340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51329e+03    2.62723e+04    1.75297e+04    1.60341e+03   -4.30918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26659e+03    1.49964e+05    7.95135e+05   -4.43689e+04   -5.76710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22505e+04   -4.77525e+06    9.38330e+05   -3.83692e+06   -3.72372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.01076e+02   -6.66373e+01    4.67021e-06

           Step           Time
       26675000    53350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73481e+03    2.58143e+04    1.76652e+04    1.68784e+03   -4.25569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03609e+03    1.49911e+05    7.92935e+05   -4.43860e+04   -5.76340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22768e+04   -4.77398e+06    9.39024e+05   -3.83496e+06   -3.72374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.01230e+02   -8.06991e+01    4.82649e-06

           Step           Time
       26680000    53360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24881e+03    2.61148e+04    1.73735e+04    1.65080e+03   -4.21607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12761e+03    1.50277e+05    7.97532e+05   -4.44015e+04   -5.76700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21780e+04   -4.77312e+06    9.33260e+05   -3.83986e+06   -3.72370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11857e+02   -2.01371e+02    5.51446e+01    4.77413e-06

           Step           Time
       26685000    53370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32792e+03    2.60449e+04    1.74138e+04    1.67627e+03   -4.17820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19752e+03    1.50656e+05    7.95260e+05   -4.44346e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18854e+04   -4.77849e+06    9.38319e+05   -3.84017e+06   -3.72374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.01671e+02    1.57780e+00    4.67848e-06

           Step           Time
       26690000    53380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55865e+03    2.57975e+04    1.76780e+04    1.70741e+03   -4.38126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18319e+03    1.50450e+05    7.95333e+05   -4.43926e+04   -5.76746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24039e+04   -4.77513e+06    9.35509e+05   -3.83962e+06   -3.72364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.01291e+02   -1.76362e+01    4.89042e-06

           Step           Time
       26695000    53390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74772e+03    2.56531e+04    1.75168e+04    1.62682e+03   -4.29936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99919e+03    1.51192e+05    7.95382e+05   -4.43356e+04   -5.77078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24506e+04   -4.77784e+06    9.36775e+05   -3.84107e+06   -3.72367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.00775e+02   -4.55995e+01    4.77858e-06

           Step           Time
       26700000    53400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50089e+03    2.63750e+04    1.75773e+04    1.59624e+03   -4.25885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05942e+03    1.50499e+05    7.96657e+05   -4.44039e+04   -5.77118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21330e+04   -4.77745e+06    9.37728e+05   -3.83972e+06   -3.72357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.01392e+02   -3.51151e+01    4.67575e-06

           Step           Time
       26705000    53410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36532e+03    2.53103e+04    1.76610e+04    1.70279e+03   -4.37080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32509e+03    1.51221e+05    7.96842e+05   -4.44049e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21920e+04   -4.77666e+06    9.34929e+05   -3.84173e+06   -3.72352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.01402e+02    2.20248e+01    4.90418e-06

           Step           Time
       26710000    53420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43433e+03    2.62763e+04    1.75535e+04    1.56870e+03   -4.25182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22851e+03    1.51080e+05    7.97706e+05   -4.44324e+04   -5.77058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21016e+04   -4.77532e+06    9.36621e+05   -3.83870e+06   -3.72348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.01651e+02    5.49856e+01    4.78710e-06

           Step           Time
       26715000    53430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52550e+03    2.51489e+04    1.77848e+04    1.62455e+03   -4.26375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03857e+03    1.51095e+05    7.94290e+05   -4.44111e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18489e+04   -4.78054e+06    9.32698e+05   -3.84784e+06   -3.72348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11669e+02   -2.01457e+02   -7.09809e+01    4.73354e-06

           Step           Time
       26720000    53440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46245e+03    2.62368e+04    1.76984e+04    1.58199e+03   -4.30495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04258e+03    1.50510e+05    7.97748e+05   -4.43469e+04   -5.77383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20351e+04   -4.77917e+06    9.36290e+05   -3.84288e+06   -3.72341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.00876e+02   -1.69071e+01    4.86770e-06

           Step           Time
       26725000    53450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06771e+03    2.58988e+04    1.74928e+04    1.67429e+03   -4.18713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26380e+03    1.51086e+05    7.95652e+05   -4.44210e+04   -5.76930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23204e+04   -4.77645e+06    9.36597e+05   -3.83985e+06   -3.72347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.01547e+02    2.72862e+01    4.87803e-06

           Step           Time
       26730000    53460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47983e+03    2.56379e+04    1.77161e+04    1.62966e+03   -4.19618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15462e+03    1.51190e+05    7.97122e+05   -4.43969e+04   -5.76835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20264e+04   -4.77398e+06    9.37259e+05   -3.83672e+06   -3.72345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.01329e+02    2.83914e+01    4.76337e-06

           Step           Time
       26735000    53470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33767e+03    2.60563e+04    1.73311e+04    1.63501e+03   -4.16922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94807e+03    1.50101e+05    7.96961e+05   -4.44326e+04   -5.77305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19159e+04   -4.78037e+06    9.35276e+05   -3.84509e+06   -3.72344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.01653e+02   -1.82830e+01    4.74524e-06

           Step           Time
       26740000    53480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52180e+03    2.61673e+04    1.78015e+04    1.62727e+03   -4.17467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13781e+03    1.50081e+05    7.97408e+05   -4.43651e+04   -5.76943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22203e+04   -4.77500e+06    9.37052e+05   -3.83795e+06   -3.72336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01041e+02    1.60681e+00    4.91876e-06

Writing checkpoint, step 26740200 at Mon Mar 25 13:21:56 2024


           Step           Time
       26745000    53490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30902e+03    2.58674e+04    1.76558e+04    1.63584e+03   -4.37533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98982e+03    1.50335e+05    7.96387e+05   -4.43945e+04   -5.77498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22917e+04   -4.78227e+06    9.32947e+05   -3.84933e+06   -3.72333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11752e+02   -2.01308e+02   -5.14231e+01    4.66951e-06

           Step           Time
       26750000    53500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69611e+03    2.58269e+04    1.77394e+04    1.64227e+03   -4.15901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21191e+03    1.50297e+05    8.00232e+05   -4.44624e+04   -5.77654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23727e+04   -4.77914e+06    9.36121e+05   -3.84302e+06   -3.72325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.01923e+02    6.34877e+01    4.72020e-06

           Step           Time
       26755000    53510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33723e+03    2.57636e+04    1.77574e+04    1.56032e+03   -4.23414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32541e+03    1.50731e+05    7.97490e+05   -4.43553e+04   -5.76525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25217e+04   -4.77036e+06    9.38293e+05   -3.83206e+06   -3.72330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.00953e+02    3.21314e+01    4.84757e-06

           Step           Time
       26760000    53520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61132e+03    2.60335e+04    1.77142e+04    1.73450e+03   -4.25035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15503e+03    1.51065e+05    7.95499e+05   -4.43936e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21005e+04   -4.77322e+06    9.36879e+05   -3.83634e+06   -3.72324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.01299e+02    1.56754e+01    4.71859e-06

           Step           Time
       26765000    53530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48032e+03    2.62305e+04    1.77527e+04    1.52803e+03   -4.17166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09983e+03    1.50729e+05    7.98151e+05   -4.43984e+04   -5.76786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23209e+04   -4.77214e+06    9.35045e+05   -3.83709e+06   -3.72322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.01343e+02    2.45906e+01    4.93102e-06

           Step           Time
       26770000    53540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48055e+03    2.59172e+04    1.74733e+04    1.60623e+03   -4.07097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14587e+03    1.51003e+05    7.96816e+05   -4.43359e+04   -5.77108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22255e+04   -4.77682e+06    9.35480e+05   -3.84134e+06   -3.72316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.00777e+02   -4.18713e+01    4.85018e-06

           Step           Time
       26775000    53550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52642e+03    2.62049e+04    1.77699e+04    1.53267e+03   -4.36016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20118e+03    1.50821e+05    7.95888e+05   -4.43996e+04   -5.77263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21732e+04   -4.77927e+06    9.37058e+05   -3.84221e+06   -3.72312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.01354e+02   -2.58857e+01    4.88566e-06

           Step           Time
       26780000    53560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50291e+03    2.62132e+04    1.74396e+04    1.50009e+03   -4.33473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17868e+03    1.50692e+05    7.95110e+05   -4.43470e+04   -5.76725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21719e+04   -4.77512e+06    9.36024e+05   -3.83910e+06   -3.72309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.00878e+02   -4.00009e+00    4.85610e-06

           Step           Time
       26785000    53570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66596e+03    2.54080e+04    1.76372e+04    1.59419e+03   -4.16103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15479e+03    1.51356e+05    7.98334e+05   -4.43957e+04   -5.77225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20274e+04   -4.77662e+06    9.33911e+05   -3.84271e+06   -3.72305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12074e+02   -2.01318e+02   -5.55936e+00    4.98883e-06

           Step           Time
       26790000    53580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42219e+03    2.62249e+04    1.74779e+04    1.56407e+03   -4.03546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11245e+03    1.50829e+05    8.02148e+05   -4.44755e+04   -5.77673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22267e+04   -4.77724e+06    9.36744e+05   -3.84050e+06   -3.72303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.02041e+02    1.07971e+02    4.79738e-06

           Step           Time
       26795000    53590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39299e+03    2.56153e+04    1.75375e+04    1.52167e+03   -4.24955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24888e+03    1.51229e+05    7.95559e+05   -4.44280e+04   -5.76865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21467e+04   -4.77608e+06    9.34256e+05   -3.84182e+06   -3.72303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12190e+02   -2.01611e+02   -7.01004e+00    4.97840e-06

           Step           Time
       26800000    53600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43801e+03    2.63119e+04    1.74763e+04    1.56093e+03   -4.20343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23060e+03    1.51088e+05    7.95845e+05   -4.43864e+04   -5.76748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22979e+04   -4.77382e+06    9.35758e+05   -3.83806e+06   -3.72299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.01234e+02    1.98629e+01    4.74633e-06

           Step           Time
       26805000    53610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31662e+03    2.58192e+04    1.77836e+04    1.60254e+03   -4.20830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11204e+03    1.50982e+05    7.96829e+05   -4.44258e+04   -5.77208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22097e+04   -4.77806e+06    9.36033e+05   -3.84203e+06   -3.72302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.01591e+02    8.62610e-01    4.84266e-06

           Step           Time
       26810000    53620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28004e+03    2.61534e+04    1.77348e+04    1.53355e+03   -4.18622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04341e+03    1.50800e+05    7.96993e+05   -4.44048e+04   -5.76852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20530e+04   -4.77452e+06    9.36291e+05   -3.83823e+06   -3.72302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.01400e+02    3.84351e+00    4.78099e-06

           Step           Time
       26815000    53630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29171e+03    2.57904e+04    1.77952e+04    1.54645e+03   -4.28607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08730e+03    1.50775e+05    8.01424e+05   -4.44182e+04   -5.78220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18750e+04   -4.78432e+06    9.36655e+05   -3.84767e+06   -3.72299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.01522e+02    3.66305e+01    4.88276e-06

           Step           Time
       26820000    53640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35662e+03    2.59445e+04    1.76247e+04    1.53885e+03   -4.24449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03546e+03    1.50670e+05    7.97557e+05   -4.44485e+04   -5.77241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18225e+04   -4.77856e+06    9.36804e+05   -3.84175e+06   -3.72290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01797e+02    2.38815e+01    4.81852e-06

           Step           Time
       26825000    53650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82583e+03    2.60303e+04    1.76653e+04    1.51092e+03   -4.21632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11429e+03    1.50739e+05    7.94026e+05   -4.44301e+04   -5.76333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22196e+04   -4.77184e+06    9.37924e+05   -3.83392e+06   -3.72285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01630e+02   -2.15561e+00    4.85001e-06

           Step           Time
       26830000    53660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61173e+03    2.59408e+04    1.77570e+04    1.58365e+03   -4.18786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10352e+03    1.50752e+05    7.98512e+05   -4.44305e+04   -5.77025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19646e+04   -4.77464e+06    9.37369e+05   -3.83727e+06   -3.72286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01634e+02    2.38939e+01    4.81503e-06

           Step           Time
       26835000    53670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65366e+03    2.60608e+04    1.76606e+04    1.64925e+03   -4.20540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19274e+03    1.50264e+05    7.95406e+05   -4.43582e+04   -5.76691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23887e+04   -4.77419e+06    9.35952e+05   -3.83824e+06   -3.72289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.00979e+02   -1.76773e+01    4.79456e-06

           Step           Time
       26840000    53680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41836e+03    2.54992e+04    1.78677e+04    1.62045e+03   -4.28046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32861e+03    1.50537e+05    7.92773e+05   -4.43855e+04   -5.76598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24615e+04   -4.77614e+06    9.35053e+05   -3.84109e+06   -3.72290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12456e+02   -2.01226e+02   -4.60085e+01    4.92029e-06

           Step           Time
       26845000    53690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24340e+03    2.55445e+04    1.77314e+04    1.64414e+03   -4.25303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07085e+03    1.50718e+05    8.00406e+05   -4.44832e+04   -5.78107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22608e+04   -4.78419e+06    9.35433e+05   -3.84876e+06   -3.72289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.02111e+02    5.36094e+01    4.95435e-06

           Step           Time
       26850000    53700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78762e+03    2.62252e+04    1.77621e+04    1.58691e+03   -4.16795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10889e+03    1.50518e+05    8.00433e+05   -4.44554e+04   -5.77428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24399e+04   -4.77605e+06    9.36094e+05   -3.83995e+06   -3.72276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.01860e+02    7.40704e+01    4.88926e-06

           Step           Time
       26855000    53710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35641e+03    2.59103e+04    1.77921e+04    1.63583e+03   -4.36909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19724e+03    1.51052e+05    7.96326e+05   -4.43824e+04   -5.77255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24064e+04   -4.77862e+06    9.36236e+05   -3.84239e+06   -3.72277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.01198e+02    1.16270e+00    4.77668e-06

           Step           Time
       26860000    53720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35472e+03    2.57603e+04    1.78741e+04    1.54338e+03   -4.44221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99055e+03    1.50964e+05    7.93449e+05   -4.44083e+04   -5.76708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20860e+04   -4.77691e+06    9.37322e+05   -3.83958e+06   -3.72280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.01432e+02   -3.21678e+01    4.79602e-06

           Step           Time
       26865000    53730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42173e+03    2.59359e+04    1.74889e+04    1.64513e+03   -4.13596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07488e+03    1.50872e+05    7.94527e+05   -4.44449e+04   -5.77152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22658e+04   -4.77987e+06    9.34858e+05   -3.84501e+06   -3.72272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.01764e+02   -2.72036e+01    4.85270e-06

           Step           Time
       26870000    53740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52269e+03    2.59999e+04    1.75011e+04    1.57135e+03   -4.09387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10782e+03    1.50695e+05    7.99560e+05   -4.43991e+04   -5.77249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21912e+04   -4.77583e+06    9.36680e+05   -3.83915e+06   -3.72271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01349e+02    7.00162e+01    4.89708e-06

           Step           Time
       26875000    53750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28775e+03    2.60457e+04    1.76391e+04    1.61325e+03   -4.33715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23453e+03    1.50349e+05    8.01267e+05   -4.44443e+04   -5.77700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22786e+04   -4.77906e+06    9.34705e+05   -3.84436e+06   -3.72268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.01759e+02    7.31841e+01    4.71486e-06

           Step           Time
       26880000    53760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43388e+03    2.58033e+04    1.78210e+04    1.67392e+03   -4.21909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12579e+03    1.50758e+05    7.96256e+05   -4.43877e+04   -5.77068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21854e+04   -4.77722e+06    9.37214e+05   -3.84001e+06   -3.72266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.01246e+02    1.61960e+01    4.78733e-06

           Step           Time
       26885000    53770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32283e+03    2.59808e+04    1.77941e+04    1.62938e+03   -4.29755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00431e+03    1.51271e+05    7.95067e+05   -4.44125e+04   -5.76880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23319e+04   -4.77611e+06    9.36223e+05   -3.83989e+06   -3.72268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.01470e+02   -3.25832e+01    4.75710e-06

           Step           Time
       26890000    53780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65246e+03    2.65735e+04    1.76018e+04    1.56205e+03   -4.29099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99449e+03    1.50797e+05    8.00718e+05   -4.44326e+04   -5.77627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20518e+04   -4.77804e+06    9.37184e+05   -3.84086e+06   -3.72259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.01653e+02    5.50975e+01    4.88964e-06

           Step           Time
       26895000    53790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37466e+03    2.60062e+04    1.78146e+04    1.61725e+03   -4.29225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95791e+03    1.50448e+05    7.94983e+05   -4.43867e+04   -5.77371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20823e+04   -4.78210e+06    9.37521e+05   -3.84458e+06   -3.72261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.01237e+02   -6.60274e+01    4.77426e-06

           Step           Time
       26900000    53800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43017e+03    2.55003e+04    1.78063e+04    1.68261e+03   -4.35263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10471e+03    1.50973e+05    7.97047e+05   -4.44347e+04   -5.76943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20204e+04   -4.77565e+06    9.33932e+05   -3.84172e+06   -3.72249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.01671e+02    2.40686e+01    4.78156e-06

           Step           Time
       26905000    53810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12165e+03    2.56711e+04    1.76026e+04    1.58397e+03   -4.17003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20795e+03    1.51655e+05    7.96335e+05   -4.44593e+04   -5.77480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21255e+04   -4.78113e+06    9.36946e+05   -3.84418e+06   -3.72254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.01895e+02    3.58463e+01    4.94741e-06

           Step           Time
       26910000    53820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73534e+03    2.57331e+04    1.76092e+04    1.74214e+03   -4.23761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18439e+03    1.50714e+05    8.00273e+05   -4.44008e+04   -5.77656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20282e+04   -4.77918e+06    9.37441e+05   -3.84174e+06   -3.72255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.01365e+02    2.46438e+01    4.86762e-06

           Step           Time
       26915000    53830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66104e+03    2.65111e+04    1.77073e+04    1.59859e+03   -4.29838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17607e+03    1.50499e+05    7.97054e+05   -4.43967e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20778e+04   -4.77601e+06    9.37618e+05   -3.83839e+06   -3.72252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.01328e+02    1.35850e+01    4.91304e-06

           Step           Time
       26920000    53840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51258e+03    2.59401e+04    1.76900e+04    1.63328e+03   -4.17997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89465e+03    1.50510e+05    7.91474e+05   -4.43559e+04   -5.76093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21786e+04   -4.77264e+06    9.37070e+05   -3.83557e+06   -3.72252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.00958e+02   -6.51713e+01    4.91615e-06

           Step           Time
       26925000    53850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47629e+03    2.58024e+04    1.76447e+04    1.53970e+03   -4.25435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12231e+03    1.50988e+05    7.95769e+05   -4.44006e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21977e+04   -4.77728e+06    9.34740e+05   -3.84254e+06   -3.72243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.01362e+02   -1.56445e+01    4.92884e-06

           Step           Time
       26930000    53860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50354e+03    2.57383e+04    1.77988e+04    1.51528e+03   -4.30393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95651e+03    1.50820e+05    7.96607e+05   -4.44311e+04   -5.77331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21876e+04   -4.77992e+06    9.35254e+05   -3.84466e+06   -3.72240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.01639e+02   -2.32399e+01    4.71470e-06

           Step           Time
       26935000    53870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53079e+03    2.57298e+04    1.74549e+04    1.66762e+03   -4.27931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16292e+03    1.51175e+05    7.96304e+05   -4.43772e+04   -5.76546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20051e+04   -4.77208e+06    9.36346e+05   -3.83573e+06   -3.72238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.01151e+02    2.03768e+01    4.92691e-06

           Step           Time
       26940000    53880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46774e+03    2.56559e+04    1.75735e+04    1.66520e+03   -4.21122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18051e+03    1.50764e+05    7.98431e+05   -4.44612e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20381e+04   -4.77564e+06    9.35069e+05   -3.84057e+06   -3.72239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.01912e+02    6.02818e+01    4.88929e-06

Writing checkpoint, step 26942500 at Mon Mar 25 13:36:56 2024


           Step           Time
       26945000    53890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53100e+03    2.57905e+04    1.75414e+04    1.54971e+03   -4.28356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10432e+03    1.50568e+05    7.95285e+05   -4.44189e+04   -5.77128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19878e+04   -4.77962e+06    9.35303e+05   -3.84432e+06   -3.72233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.01528e+02   -2.51627e+01    4.88808e-06

           Step           Time
       26950000    53900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56623e+03    2.59150e+04    1.77087e+04    1.69242e+03   -4.33493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10709e+03    1.50642e+05    7.97443e+05   -4.44175e+04   -5.77429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20775e+04   -4.77989e+06    9.42027e+05   -3.83786e+06   -3.72232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14787e+02   -2.01515e+02   -1.29180e+01    4.91475e-06

           Step           Time
       26955000    53910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46924e+03    2.62329e+04    1.74033e+04    1.58733e+03   -4.22826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99889e+03    1.51433e+05    7.94098e+05   -4.44078e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21499e+04   -4.77645e+06    9.37450e+05   -3.83900e+06   -3.72227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.01428e+02   -3.56132e+01    4.98828e-06

           Step           Time
       26960000    53920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57171e+03    2.58224e+04    1.74183e+04    1.58316e+03   -4.22580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19074e+03    1.50635e+05    7.95977e+05   -4.43928e+04   -5.77305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21919e+04   -4.78028e+06    9.36241e+05   -3.84404e+06   -3.72219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.01292e+02   -1.24184e+01    4.79689e-06

           Step           Time
       26965000    53930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23170e+03    2.61701e+04    1.73875e+04    1.53447e+03   -4.24880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13467e+03    1.51358e+05    7.95922e+05   -4.43662e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22070e+04   -4.77810e+06    9.35846e+05   -3.84226e+06   -3.72220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.01051e+02   -1.45559e+01    4.69902e-06

           Step           Time
       26970000    53940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48843e+03    2.62142e+04    1.74158e+04    1.60130e+03   -4.29844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13592e+03    1.50387e+05    7.94071e+05   -4.43554e+04   -5.77009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21291e+04   -4.77930e+06    9.38001e+05   -3.84130e+06   -3.72226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.00953e+02   -7.63751e+01    4.84322e-06

           Step           Time
       26975000    53950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30807e+03    2.61039e+04    1.76932e+04    1.63018e+03   -4.14290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17695e+03    1.50594e+05    7.95654e+05   -4.43593e+04   -5.76821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24808e+04   -4.77507e+06    9.37439e+05   -3.83763e+06   -3.72220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.00989e+02    1.52048e+00    4.99400e-06

           Step           Time
       26980000    53960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35351e+03    2.60305e+04    1.73152e+04    1.52255e+03   -4.17505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11461e+03    1.50262e+05    7.98465e+05   -4.44562e+04   -5.77504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18060e+04   -4.78081e+06    9.36638e+05   -3.84417e+06   -3.72217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.01867e+02    2.65401e+01    4.91901e-06

           Step           Time
       26985000    53970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77626e+03    2.62553e+04    1.74009e+04    1.56529e+03   -4.17060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00509e+03    1.50076e+05    7.96169e+05   -4.43906e+04   -5.76894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22571e+04   -4.77600e+06    9.36378e+05   -3.83962e+06   -3.72215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.01272e+02   -2.06656e+01    4.82347e-06

           Step           Time
       26990000    53980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55092e+03    2.63056e+04    1.75882e+04    1.64664e+03   -4.23709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14654e+03    1.50328e+05    7.96358e+05   -4.42890e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23408e+04   -4.77426e+06    9.39230e+05   -3.83503e+06   -3.72211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.00353e+02   -5.38954e+00    4.98104e-06

           Step           Time
       26995000    53990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59311e+03    2.60941e+04    1.75885e+04    1.65225e+03   -4.14789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06506e+03    1.50935e+05    7.96954e+05   -4.43977e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24850e+04   -4.77534e+06    9.37630e+05   -3.83771e+06   -3.72212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.01336e+02   -3.25453e+00    4.88862e-06

           Step           Time
       27000000    54000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63088e+03    2.58784e+04    1.75211e+04    1.51000e+03   -4.13824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07197e+03    1.50329e+05    7.96745e+05   -4.44375e+04   -5.77165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20372e+04   -4.77851e+06    9.35910e+05   -3.84260e+06   -3.72206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.01697e+02    1.26256e+01    4.84473e-06

           Step           Time
       27005000    54010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26639e+03    2.61935e+04    1.75871e+04    1.60286e+03   -4.22375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99686e+03    1.50506e+05    7.93766e+05   -4.44201e+04   -5.76889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20638e+04   -4.77855e+06    9.37137e+05   -3.84141e+06   -3.72209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.01539e+02   -6.60443e+01    4.93552e-06

           Step           Time
       27010000    54020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36228e+03    2.59779e+04    1.75871e+04    1.52859e+03   -4.22845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36132e+03    1.50571e+05    7.97674e+05   -4.44445e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22702e+04   -4.77586e+06    9.35003e+05   -3.84086e+06   -3.72203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.01760e+02    3.94013e+01    4.82194e-06

           Step           Time
       27015000    54030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35808e+03    2.58666e+04    1.74629e+04    1.58373e+03   -4.14866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00714e+03    1.50795e+05    7.97601e+05   -4.44460e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20672e+04   -4.77600e+06    9.32795e+05   -3.84321e+06   -3.72197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11701e+02   -2.01774e+02    1.92041e+01    4.73920e-06

           Step           Time
       27020000    54040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44523e+03    2.59975e+04    1.72793e+04    1.57031e+03   -4.29442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97760e+03    1.50859e+05    7.96163e+05   -4.44074e+04   -5.77364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19646e+04   -4.78109e+06    9.36518e+05   -3.84457e+06   -3.72196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.01424e+02   -4.63065e+01    4.74114e-06

           Step           Time
       27025000    54050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57842e+03    2.60897e+04    1.72217e+04    1.55309e+03   -4.15090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03788e+03    1.50484e+05    7.96241e+05   -4.43718e+04   -5.77222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22720e+04   -4.77927e+06    9.39478e+05   -3.83979e+06   -3.72194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13935e+02   -2.01102e+02   -3.08585e+01    4.91488e-06

           Step           Time
       27030000    54060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47110e+03    2.59006e+04    1.73546e+04    1.57891e+03   -4.18259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10653e+03    1.51015e+05    7.99898e+05   -4.43691e+04   -5.77307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22474e+04   -4.77605e+06    9.37007e+05   -3.83904e+06   -3.72195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.01077e+02    3.34886e+01    4.86260e-06

           Step           Time
       27035000    54070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44517e+03    2.61787e+04    1.76274e+04    1.52603e+03   -4.17390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15140e+03    1.50818e+05    7.96176e+05   -4.43530e+04   -5.76696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22715e+04   -4.77330e+06    9.40414e+05   -3.83288e+06   -3.72195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.00932e+02    4.08130e+00    4.85792e-06

           Step           Time
       27040000    54080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41173e+03    2.66695e+04    1.74851e+04    1.61950e+03   -4.18927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14532e+03    1.50590e+05    7.97888e+05   -4.44000e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23998e+04   -4.77488e+06    9.37230e+05   -3.83765e+06   -3.72182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.01358e+02    1.94422e+01    4.90905e-06

           Step           Time
       27045000    54090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61229e+03    2.57794e+04    1.75277e+04    1.68809e+03   -4.32287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04723e+03    1.50775e+05    7.99971e+05   -4.43952e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22968e+04   -4.77884e+06    9.33421e+05   -3.84542e+06   -3.72181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.01313e+02    4.36303e+01    4.69187e-06

           Step           Time
       27050000    54100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57023e+03    2.58508e+04    1.77723e+04    1.64765e+03   -4.29987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07529e+03    1.50739e+05    7.96305e+05   -4.44029e+04   -5.77184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20812e+04   -4.77850e+06    9.38352e+05   -3.84014e+06   -3.72192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.01384e+02   -1.33140e+01    4.82159e-06

           Step           Time
       27055000    54110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13077e+03    2.56962e+04    1.74825e+04    1.51602e+03   -4.22147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12295e+03    1.51118e+05    8.00252e+05   -4.44271e+04   -5.77767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18744e+04   -4.78113e+06    9.36434e+05   -3.84470e+06   -3.72190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.01603e+02    5.51748e+01    4.91542e-06

           Step           Time
       27060000    54120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62068e+03    2.62439e+04    1.76040e+04    1.61949e+03   -4.37110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01388e+03    1.50536e+05    7.96778e+05   -4.43983e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22952e+04   -4.77560e+06    9.39432e+05   -3.83617e+06   -3.72179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.01342e+02   -6.38156e+00    4.93622e-06

           Step           Time
       27065000    54130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45095e+03    2.59599e+04    1.77223e+04    1.63449e+03   -4.24808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17021e+03    1.50651e+05    7.95974e+05   -4.44410e+04   -5.76898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22387e+04   -4.77587e+06    9.36955e+05   -3.83892e+06   -3.72176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.01728e+02    2.00547e+01    4.95325e-06

           Step           Time
       27070000    54140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45456e+03    2.58928e+04    1.76944e+04    1.61369e+03   -4.35618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12358e+03    1.50774e+05    7.97801e+05   -4.44692e+04   -5.77304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19749e+04   -4.77853e+06    9.34826e+05   -3.84371e+06   -3.72174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.01984e+02    3.08457e+01    4.75552e-06

           Step           Time
       27075000    54150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39663e+03    2.63412e+04    1.76269e+04    1.71887e+03   -4.25162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14066e+03    1.50591e+05    7.99638e+05   -4.44000e+04   -5.77158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24081e+04   -4.77437e+06    9.38101e+05   -3.83627e+06   -3.72169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.01357e+02    4.90244e+01    4.73091e-06

           Step           Time
       27080000    54160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36136e+03    2.58229e+04    1.75613e+04    1.57656e+03   -4.38879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98182e+03    1.50587e+05    8.03486e+05   -4.44980e+04   -5.78146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21070e+04   -4.78187e+06    9.35238e+05   -3.84663e+06   -3.72172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.02246e+02    9.51261e+01    4.74743e-06

           Step           Time
       27085000    54170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39601e+03    2.55999e+04    1.75599e+04    1.70189e+03   -4.24509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19905e+03    1.50980e+05    7.96048e+05   -4.43668e+04   -5.77330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20872e+04   -4.78034e+06    9.34533e+05   -3.84581e+06   -3.72168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.01057e+02   -3.97805e+01    4.82949e-06

           Step           Time
       27090000    54180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32654e+03    2.57753e+04    1.71853e+04    1.55600e+03   -4.23816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20825e+03    1.50332e+05    7.99287e+05   -4.44799e+04   -5.77357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20570e+04   -4.77856e+06    9.35550e+05   -3.84301e+06   -3.72167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.02081e+02    6.04863e+01    4.82252e-06

           Step           Time
       27095000    54190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52284e+03    2.60636e+04    1.76299e+04    1.68870e+03   -4.24468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17764e+03    1.50101e+05    7.95687e+05   -4.43657e+04   -5.76609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23595e+04   -4.77347e+06    9.37535e+05   -3.83593e+06   -3.72163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.01047e+02   -4.47581e+00    4.90395e-06

           Step           Time
       27100000    54200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56165e+03    2.60598e+04    1.77788e+04    1.58372e+03   -4.31212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10055e+03    1.50590e+05    7.98808e+05   -4.44315e+04   -5.77401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18613e+04   -4.77841e+06    9.39068e+05   -3.83934e+06   -3.72164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.01643e+02    2.53688e+01    4.80475e-06

           Step           Time
       27105000    54210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45178e+03    2.58691e+04    1.78131e+04    1.69976e+03   -4.18823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11328e+03    1.50460e+05    7.93399e+05   -4.43155e+04   -5.76818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23298e+04   -4.77755e+06    9.37172e+05   -3.84038e+06   -3.72169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.00593e+02   -6.87444e+01    5.00370e-06

           Step           Time
       27110000    54220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41305e+03    2.58210e+04    1.78114e+04    1.58737e+03   -4.33787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23683e+03    1.50940e+05    7.92522e+05   -4.43901e+04   -5.76649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19118e+04   -4.77698e+06    9.35700e+05   -3.84128e+06   -3.72162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.01268e+02   -5.62483e+01    4.75548e-06

           Step           Time
       27115000    54230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18089e+03    2.60078e+04    1.76172e+04    1.58195e+03   -4.16188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04220e+03    1.50957e+05    7.98602e+05   -4.44404e+04   -5.77418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19544e+04   -4.77884e+06    9.35620e+05   -3.84322e+06   -3.72160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.01723e+02    4.67795e+01    4.79378e-06

           Step           Time
       27120000    54240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14689e+03    2.59269e+04    1.74555e+04    1.55986e+03   -4.09429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18457e+03    1.50694e+05    7.98189e+05   -4.44362e+04   -5.77090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21300e+04   -4.77615e+06    9.38531e+05   -3.83762e+06   -3.72159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.01685e+02    5.59356e+01    4.99684e-06

           Step           Time
       27125000    54250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33792e+03    2.57216e+04    1.75353e+04    1.52438e+03   -4.29639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10142e+03    1.50647e+05    7.96635e+05   -4.44010e+04   -5.76954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20955e+04   -4.77664e+06    9.39564e+05   -3.83708e+06   -3.72157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13963e+02   -2.01366e+02    3.57820e+01    5.01004e-06

           Step           Time
       27130000    54260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63033e+03    2.60326e+04    1.74239e+04    1.62998e+03   -4.24968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16816e+03    1.50374e+05    8.00556e+05   -4.43782e+04   -5.77288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24655e+04   -4.77522e+06    9.33876e+05   -3.84135e+06   -3.72147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.01160e+02    3.43098e+01    4.71294e-06

           Step           Time
       27135000    54270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16826e+03    2.57253e+04    1.76532e+04    1.63560e+03   -4.20185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32902e+03    1.50685e+05    7.98499e+05   -4.43297e+04   -5.77005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23726e+04   -4.77452e+06    9.35309e+05   -3.83921e+06   -3.72149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.00721e+02    1.67183e+01    4.85635e-06

           Step           Time
       27140000    54280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16743e+03    2.60328e+04    1.76809e+04    1.64618e+03   -4.25266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15932e+03    1.50371e+05    8.01300e+05   -4.44383e+04   -5.77692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23826e+04   -4.77887e+06    9.36337e+05   -3.84253e+06   -3.72141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.01704e+02    9.43720e+01    4.77879e-06

           Step           Time
       27145000    54290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45596e+03    2.61674e+04    1.77774e+04    1.63975e+03   -4.22791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11024e+03    1.50576e+05    7.96327e+05   -4.44161e+04   -5.77197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19467e+04   -4.77862e+06    9.34497e+05   -3.84412e+06   -3.72139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.01503e+02   -4.80733e+00    4.81924e-06

Writing checkpoint, step 27147100 at Mon Mar 25 13:51:56 2024


           Step           Time
       27150000    54300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26258e+03    2.61620e+04    1.76718e+04    1.64239e+03   -4.10241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19055e+03    1.50430e+05    7.98036e+05   -4.44166e+04   -5.77260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20069e+04   -4.77771e+06    9.37200e+05   -3.84051e+06   -3.72142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.01508e+02    3.62469e+01    4.97581e-06

           Step           Time
       27155000    54310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34872e+03    2.58885e+04    1.75089e+04    1.68089e+03   -4.19376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06758e+03    1.50517e+05    7.97546e+05   -4.44241e+04   -5.77063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23379e+04   -4.77635e+06    9.35587e+05   -3.84076e+06   -3.72139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.01575e+02    2.20045e+01    4.89566e-06

           Step           Time
       27160000    54320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37235e+03    2.60914e+04    1.74656e+04    1.51716e+03   -4.20563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19592e+03    1.50383e+05    7.93626e+05   -4.44307e+04   -5.76712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21864e+04   -4.77691e+06    9.34351e+05   -3.84256e+06   -3.72134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.01635e+02   -1.32526e+01    4.81147e-06

           Step           Time
       27165000    54330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45409e+03    2.60041e+04    1.76938e+04    1.59625e+03   -4.24629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19923e+03    1.50621e+05    7.99647e+05   -4.44073e+04   -5.77259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24458e+04   -4.77558e+06    9.38108e+05   -3.83747e+06   -3.72136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.01424e+02    7.35058e+01    4.84407e-06

           Step           Time
       27170000    54340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54445e+03    2.58037e+04    1.75222e+04    1.56268e+03   -4.08010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16984e+03    1.51002e+05    7.97594e+05   -4.45015e+04   -5.77157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22588e+04   -4.77670e+06    9.36912e+05   -3.83978e+06   -3.72123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.02278e+02    6.85943e+01    4.85281e-06

           Step           Time
       27175000    54350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34228e+03    2.58648e+04    1.74818e+04    1.55499e+03   -4.24576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09292e+03    1.50869e+05    7.97326e+05   -4.43917e+04   -5.77013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21826e+04   -4.77606e+06    9.37047e+05   -3.83901e+06   -3.72130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.01282e+02    5.85670e+00    4.88790e-06

           Step           Time
       27180000    54360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52125e+03    2.60374e+04    1.79233e+04    1.65084e+03   -4.40469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13507e+03    1.50726e+05    7.95743e+05   -4.44010e+04   -5.76925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23437e+04   -4.77598e+06    9.35953e+05   -3.84003e+06   -3.72125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.01366e+02   -8.87669e+00    4.95710e-06

           Step           Time
       27185000    54370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53792e+03    2.59146e+04    1.76655e+04    1.59830e+03   -4.17933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04721e+03    1.50570e+05    7.94004e+05   -4.44255e+04   -5.76648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20240e+04   -4.77572e+06    9.35636e+05   -3.84009e+06   -3.72133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.01589e+02   -3.46835e+01    4.81829e-06

           Step           Time
       27190000    54380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52900e+03    2.58019e+04    1.75830e+04    1.57845e+03   -4.17798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07888e+03    1.50003e+05    7.94236e+05   -4.44550e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19622e+04   -4.78108e+06    9.36195e+05   -3.84489e+06   -3.72120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.01856e+02   -3.19157e+01    4.76581e-06

           Step           Time
       27195000    54390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40534e+03    2.58496e+04    1.75882e+04    1.50692e+03   -4.22904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03998e+03    1.50544e+05    7.93216e+05   -4.44596e+04   -5.76665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18828e+04   -4.77730e+06    9.34110e+05   -3.84319e+06   -3.72117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.01897e+02   -4.43271e+01    4.89289e-06

           Step           Time
       27200000    54400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46901e+03    2.58998e+04    1.76038e+04    1.58903e+03   -4.24561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06884e+03    1.50960e+05    7.96552e+05   -4.44024e+04   -5.76897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23692e+04   -4.77510e+06    9.36724e+05   -3.83838e+06   -3.72115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01379e+02    1.18997e+01    4.91220e-06

           Step           Time
       27205000    54410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27116e+03    2.60929e+04    1.77393e+04    1.64325e+03   -4.15736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20903e+03    1.50380e+05    7.93745e+05   -4.43506e+04   -5.76619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22175e+04   -4.77540e+06    9.35376e+05   -3.84003e+06   -3.72118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.00910e+02   -2.61449e+01    4.79027e-06

           Step           Time
       27210000    54420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42966e+03    2.62014e+04    1.75630e+04    1.67027e+03   -4.27509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16632e+03    1.49535e+05    7.96969e+05   -4.43446e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24072e+04   -4.77797e+06    9.35520e+05   -3.84245e+06   -3.72117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.00856e+02    2.03090e+00    4.83257e-06

           Step           Time
       27215000    54430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40270e+03    2.63769e+04    1.76405e+04    1.63059e+03   -4.15481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06804e+03    1.50703e+05    7.92798e+05   -4.43695e+04   -5.76412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.26056e+04   -4.77341e+06    9.36525e+05   -3.83689e+06   -3.72110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.01081e+02   -4.10809e+01    4.86370e-06

           Step           Time
       27220000    54440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12229e+03    2.61211e+04    1.74618e+04    1.59118e+03   -4.16783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27159e+03    1.50543e+05    7.98421e+05   -4.44819e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19631e+04   -4.77560e+06    9.37534e+05   -3.83807e+06   -3.72109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.02100e+02    9.64359e+01    4.90725e-06

           Step           Time
       27225000    54450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61229e+03    2.61194e+04    1.74875e+04    1.67708e+03   -4.24546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11154e+03    1.50643e+05    7.96807e+05   -4.44402e+04   -5.77576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19750e+04   -4.78201e+06    9.37618e+05   -3.84440e+06   -3.72109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.01722e+02   -1.91819e+01    4.91662e-06

           Step           Time
       27230000    54460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60797e+03    2.56637e+04    1.76462e+04    1.66844e+03   -4.17279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13919e+03    1.50981e+05    7.99071e+05   -4.44402e+04   -5.77426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21643e+04   -4.77793e+06    9.38328e+05   -3.83960e+06   -3.72106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.01722e+02    1.36815e+01    4.74562e-06

           Step           Time
       27235000    54470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51468e+03    2.58436e+04    1.75106e+04    1.64489e+03   -4.26084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00221e+03    1.50116e+05    7.96157e+05   -4.43670e+04   -5.76933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24486e+04   -4.77672e+06    9.37782e+05   -3.83894e+06   -3.72111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01058e+02   -2.81039e+01    4.81541e-06

           Step           Time
       27240000    54480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35657e+03    2.57757e+04    1.76649e+04    1.73936e+03   -4.23909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15666e+03    1.50763e+05    7.95758e+05   -4.44450e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22055e+04   -4.77960e+06    9.36816e+05   -3.84279e+06   -3.72104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.01765e+02    9.25659e+00    4.87863e-06

           Step           Time
       27245000    54490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38248e+03    2.56611e+04    1.77271e+04    1.63895e+03   -4.35349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19558e+03    1.50839e+05    7.96106e+05   -4.43957e+04   -5.77260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22041e+04   -4.77959e+06    9.38166e+05   -3.84142e+06   -3.72108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.01318e+02   -1.06707e+01    4.99705e-06

           Step           Time
       27250000    54500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69098e+03    2.59488e+04    1.75688e+04    1.53199e+03   -4.26109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12565e+03    1.51075e+05    7.96763e+05   -4.44098e+04   -5.76992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23584e+04   -4.77553e+06    9.37689e+05   -3.83784e+06   -3.72100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.01446e+02    8.63428e+00    5.05249e-06

           Step           Time
       27255000    54510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61752e+03    2.59361e+04    1.74228e+04    1.61866e+03   -4.23866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11616e+03    1.50111e+05    7.96798e+05   -4.44070e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22314e+04   -4.77818e+06    9.36112e+05   -3.84207e+06   -3.72094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.01420e+02   -1.10226e+01    4.93970e-06

           Step           Time
       27260000    54520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30081e+03    2.62008e+04    1.76547e+04    1.54511e+03   -4.28605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24007e+03    1.50910e+05    8.05504e+05   -4.44055e+04   -5.78088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19852e+04   -4.77824e+06    9.36224e+05   -3.84201e+06   -3.72095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.01407e+02    1.57221e+02    4.83951e-06

           Step           Time
       27265000    54530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43308e+03    2.56791e+04    1.75716e+04    1.59746e+03   -4.32490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20718e+03    1.50692e+05    7.96685e+05   -4.43485e+04   -5.77263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24474e+04   -4.77899e+06    9.33618e+05   -3.84537e+06   -3.72092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11976e+02   -2.00891e+02   -3.76017e+01    4.84313e-06

           Step           Time
       27270000    54540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34565e+03    2.63153e+04    1.76804e+04    1.54547e+03   -4.18913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09806e+03    1.50157e+05    7.96274e+05   -4.44261e+04   -5.76958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21488e+04   -4.77663e+06    9.37332e+05   -3.83930e+06   -3.72093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.01594e+02    1.77799e+01    5.01162e-06

           Step           Time
       27275000    54550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24261e+03    2.57422e+04    1.75610e+04    1.69122e+03   -4.21889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29581e+03    1.51457e+05    8.01674e+05   -4.44417e+04   -5.77394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21517e+04   -4.77479e+06    9.36055e+05   -3.83873e+06   -3.72091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.01735e+02    9.50819e+01    4.91829e-06

           Step           Time
       27280000    54560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38067e+03    2.54103e+04    1.76626e+04    1.61848e+03   -4.25477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14166e+03    1.50927e+05    7.95812e+05   -4.44736e+04   -5.77356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24567e+04   -4.78088e+06    9.35363e+05   -3.84551e+06   -3.72087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.02024e+02   -1.99148e+01    4.60807e-06

           Step           Time
       27285000    54570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70581e+03    2.56237e+04    1.75985e+04    1.59409e+03   -4.20595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19655e+03    1.50334e+05    7.98028e+05   -4.43820e+04   -5.77171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20299e+04   -4.77719e+06    9.38233e+05   -3.83895e+06   -3.72086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.01194e+02   -2.40580e+01    4.84764e-06

           Step           Time
       27290000    54580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57708e+03    2.60533e+04    1.77392e+04    1.65027e+03   -4.23135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31850e+03    1.50908e+05    7.96063e+05   -4.43468e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20987e+04   -4.77287e+06    9.36936e+05   -3.83594e+06   -3.72076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.00876e+02   -1.46773e+01    5.02312e-06

           Step           Time
       27295000    54590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44334e+03    2.59529e+04    1.77623e+04    1.70518e+03   -4.32696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22200e+03    1.50330e+05    7.97120e+05   -4.43919e+04   -5.77273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20436e+04   -4.77887e+06    9.39492e+05   -3.83938e+06   -3.72077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13939e+02   -2.01284e+02    5.65199e+00    4.92240e-06

           Step           Time
       27300000    54600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59339e+03    2.59481e+04    1.76342e+04    1.54059e+03   -4.17404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17807e+03    1.50983e+05    7.95628e+05   -4.43696e+04   -5.76952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23402e+04   -4.77622e+06    9.37982e+05   -3.83823e+06   -3.72079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.01082e+02   -2.78747e+01    4.88593e-06

           Step           Time
       27305000    54610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52996e+03    2.62127e+04    1.73352e+04    1.61289e+03   -4.13607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00682e+03    1.50357e+05    7.94676e+05   -4.43979e+04   -5.76744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25066e+04   -4.77574e+06    9.36381e+05   -3.83936e+06   -3.72074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01338e+02   -2.95944e+01    4.80126e-06

           Step           Time
       27310000    54620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26548e+03    2.60133e+04    1.75585e+04    1.63878e+03   -4.10483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08517e+03    1.50086e+05    7.96689e+05   -4.44104e+04   -5.77431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19265e+04   -4.78156e+06    9.37686e+05   -3.84388e+06   -3.72078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.01452e+02    1.20475e+01    4.88215e-06

           Step           Time
       27315000    54630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24628e+03    2.62784e+04    1.75354e+04    1.59049e+03   -4.21419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21390e+03    1.50781e+05    7.92218e+05   -4.44260e+04   -5.76722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23631e+04   -4.77763e+06    9.36204e+05   -3.84143e+06   -3.72069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.01592e+02   -4.23551e+01    4.87960e-06

           Step           Time
       27320000    54640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23522e+03    2.60400e+04    1.78166e+04    1.59658e+03   -4.20261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06608e+03    1.50975e+05    7.95598e+05   -4.43920e+04   -5.76751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21779e+04   -4.77460e+06    9.37840e+05   -3.83676e+06   -3.72075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.01285e+02    1.12959e+01    4.93930e-06

           Step           Time
       27325000    54650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74288e+03    2.58623e+04    1.78736e+04    1.56575e+03   -4.23003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01873e+03    1.50762e+05    7.94492e+05   -4.43650e+04   -5.76692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22211e+04   -4.77497e+06    9.35886e+05   -3.83909e+06   -3.72062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.01040e+02   -2.44807e+01    4.81574e-06

           Step           Time
       27330000    54660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34260e+03    2.56840e+04    1.73800e+04    1.65920e+03   -4.18490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08679e+03    1.51315e+05    7.97138e+05   -4.44275e+04   -5.77033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23730e+04   -4.77597e+06    9.36691e+05   -3.83928e+06   -3.72070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.01607e+02    3.81288e+01    4.76941e-06

           Step           Time
       27335000    54670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40465e+03    2.58127e+04    1.77110e+04    1.57887e+03   -4.22478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26389e+03    1.51044e+05    7.95366e+05   -4.44305e+04   -5.77123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20785e+04   -4.77863e+06    9.39544e+05   -3.83908e+06   -3.72063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13957e+02   -2.01634e+02   -5.23270e-01    4.74905e-06

           Step           Time
       27340000    54680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43927e+03    2.59277e+04    1.76769e+04    1.57677e+03   -4.24200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23162e+03    1.50877e+05    7.92816e+05   -4.43576e+04   -5.76627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20317e+04   -4.77629e+06    9.36651e+05   -3.83964e+06   -3.72063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.00973e+02   -5.31167e+01    4.97283e-06

           Step           Time
       27345000    54690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40542e+03    2.62394e+04    1.75218e+04    1.65338e+03   -4.17203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87360e+03    1.50764e+05    7.92423e+05   -4.44131e+04   -5.76685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23420e+04   -4.77721e+06    9.34668e+05   -3.84254e+06   -3.72055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.01476e+02   -6.10757e+01    4.86535e-06

Writing checkpoint, step 27347800 at Mon Mar 25 14:06:56 2024


           Step           Time
       27350000    54700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30426e+03    2.59801e+04    1.76080e+04    1.60935e+03   -4.24676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06499e+03    1.50712e+05    7.96647e+05   -4.43557e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21804e+04   -4.77750e+06    9.35354e+05   -3.84214e+06   -3.72060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.00957e+02   -9.91431e+00    4.92730e-06

           Step           Time
       27355000    54710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82011e+03    2.62763e+04    1.75563e+04    1.68490e+03   -4.22284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91367e+03    1.50387e+05    7.95742e+05   -4.43691e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22717e+04   -4.77743e+06    9.38089e+05   -3.83934e+06   -3.72053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.01077e+02   -4.30618e+01    4.85990e-06

           Step           Time
       27360000    54720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40785e+03    2.58304e+04    1.76488e+04    1.65028e+03   -4.15660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25371e+03    1.51139e+05    7.96533e+05   -4.43713e+04   -5.77238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20812e+04   -4.77837e+06    9.36605e+05   -3.84176e+06   -3.72050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.01097e+02    1.28848e+01    4.79279e-06

           Step           Time
       27365000    54730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47784e+03    2.60498e+04    1.76223e+04    1.63214e+03   -4.16805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09774e+03    1.50728e+05    7.94114e+05   -4.43812e+04   -5.76783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24246e+04   -4.77623e+06    9.35995e+05   -3.84024e+06   -3.72050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.01187e+02   -6.21416e+01    4.87887e-06

           Step           Time
       27370000    54740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77115e+03    2.57620e+04    1.75221e+04    1.65760e+03   -4.34473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94975e+03    1.50986e+05    8.01518e+05   -4.44259e+04   -5.77533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23854e+04   -4.77655e+06    9.39511e+05   -3.83704e+06   -3.72042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.01592e+02    8.64319e+01    4.89032e-06

           Step           Time
       27375000    54750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28728e+03    2.58019e+04    1.75696e+04    1.56859e+03   -4.19245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11738e+03    1.50884e+05    7.94477e+05   -4.44832e+04   -5.76979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22157e+04   -4.77855e+06    9.38354e+05   -3.84019e+06   -3.72052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.02111e+02    1.08039e+01    4.94489e-06

           Step           Time
       27380000    54760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89443e+03    2.60901e+04    1.76575e+04    1.63098e+03   -4.30492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28970e+03    1.51291e+05    7.95392e+05   -4.44053e+04   -5.76947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20778e+04   -4.77586e+06    9.40301e+05   -3.83555e+06   -3.72048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14210e+02   -2.01405e+02   -4.73087e+00    4.73559e-06

           Step           Time
       27385000    54770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71600e+03    2.58154e+04    1.76220e+04    1.65990e+03   -4.34153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93088e+03    1.50864e+05    7.96763e+05   -4.44176e+04   -5.77214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20573e+04   -4.77847e+06    9.38046e+05   -3.84042e+06   -3.72043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.01517e+02   -2.70320e+01    4.89861e-06

           Step           Time
       27390000    54780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64038e+03    2.58569e+04    1.75923e+04    1.66406e+03   -4.21029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09559e+03    1.50551e+05    7.98535e+05   -4.44606e+04   -5.77291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20904e+04   -4.77755e+06    9.36956e+05   -3.84060e+06   -3.72041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.01906e+02    4.00288e+01    4.77604e-06

           Step           Time
       27395000    54790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42004e+03    2.57404e+04    1.74205e+04    1.62496e+03   -4.24291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14478e+03    1.50936e+05    7.99053e+05   -4.43840e+04   -5.77579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18078e+04   -4.78027e+06    9.33562e+05   -3.84671e+06   -3.72037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11958e+02   -2.01212e+02    1.45499e+01    4.95477e-06

           Step           Time
       27400000    54800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63826e+03    2.65044e+04    1.76061e+04    1.62979e+03   -4.18053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06019e+03    1.50680e+05    7.96977e+05   -4.43652e+04   -5.77107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19626e+04   -4.77655e+06    9.38295e+05   -3.83826e+06   -3.72042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.01042e+02   -7.34743e+00    4.88797e-06

           Step           Time
       27405000    54810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38760e+03    2.57699e+04    1.74427e+04    1.50301e+03   -4.11998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09136e+03    1.50894e+05    7.96820e+05   -4.43180e+04   -5.76909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22142e+04   -4.77541e+06    9.38796e+05   -3.83661e+06   -3.72043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.00615e+02   -2.09952e+01    4.93815e-06

           Step           Time
       27410000    54820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50998e+03    2.55482e+04    1.76626e+04    1.63127e+03   -4.08227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11697e+03    1.51056e+05    7.92398e+05   -4.44443e+04   -5.76541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22151e+04   -4.77580e+06    9.34631e+05   -3.84117e+06   -3.72036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.01759e+02   -3.76207e+01    4.78712e-06

           Step           Time
       27415000    54830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71886e+03    2.58628e+04    1.75717e+04    1.63854e+03   -4.24550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13569e+03    1.50836e+05    7.95517e+05   -4.43617e+04   -5.76805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19547e+04   -4.77542e+06    9.37049e+05   -3.83838e+06   -3.72029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.01010e+02   -2.58294e+01    4.92619e-06

           Step           Time
       27420000    54840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43175e+03    2.59980e+04    1.75866e+04    1.65830e+03   -4.15072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11208e+03    1.51006e+05    7.99054e+05   -4.44242e+04   -5.77564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22366e+04   -4.77913e+06    9.35772e+05   -3.84336e+06   -3.72027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.01576e+02    3.95143e+01    4.86680e-06

           Step           Time
       27425000    54850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76407e+03    2.59964e+04    1.75265e+04    1.62925e+03   -4.23124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95262e+03    1.50374e+05    7.92648e+05   -4.44002e+04   -5.76495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20271e+04   -4.77566e+06    9.38049e+05   -3.83761e+06   -3.72040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.01359e+02   -6.32703e+01    5.02120e-06

           Step           Time
       27430000    54860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46615e+03    2.60453e+04    1.75683e+04    1.60143e+03   -4.19496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19653e+03    1.50639e+05    7.91607e+05   -4.44077e+04   -5.76302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20958e+04   -4.77440e+06    9.36021e+05   -3.83838e+06   -3.72025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.01427e+02   -1.35782e+01    4.90222e-06

           Step           Time
       27435000    54870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60761e+03    2.59185e+04    1.75568e+04    1.56037e+03   -4.15992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05314e+03    1.50664e+05    7.98803e+05   -4.44096e+04   -5.77501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22781e+04   -4.77914e+06    9.36382e+05   -3.84276e+06   -3.72019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.01444e+02    4.45248e+00    4.80285e-06

           Step           Time
       27440000    54880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60117e+03    2.63710e+04    1.75351e+04    1.60381e+03   -4.18452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13504e+03    1.50755e+05    7.95169e+05   -4.44258e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24277e+04   -4.77671e+06    9.36479e+05   -3.84023e+06   -3.72020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.01591e+02   -1.30203e+01    4.83027e-06

           Step           Time
       27445000    54890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34064e+03    2.61110e+04    1.75834e+04    1.58495e+03   -4.17280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16210e+03    1.50421e+05    7.96258e+05   -4.44199e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22857e+04   -4.77488e+06    9.38355e+05   -3.83653e+06   -3.72022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.01538e+02    1.71177e+01    4.90562e-06

           Step           Time
       27450000    54900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30443e+03    2.55189e+04    1.74989e+04    1.62178e+03   -4.31663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21464e+03    1.50791e+05    7.96157e+05   -4.43426e+04   -5.76729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23204e+04   -4.77452e+06    9.36170e+05   -3.83835e+06   -3.72020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.00837e+02   -5.24600e+00    4.83533e-06

           Step           Time
       27455000    54910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31535e+03    2.56465e+04    1.78204e+04    1.64378e+03   -4.11794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25294e+03    1.50142e+05    7.93766e+05   -4.43465e+04   -5.76715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25934e+04   -4.77643e+06    9.33303e+05   -3.84313e+06   -3.72021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11871e+02   -2.00873e+02   -3.36756e+01    4.76938e-06

           Step           Time
       27460000    54920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39422e+03    2.61295e+04    1.76005e+04    1.57471e+03   -4.32193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06560e+03    1.50323e+05    7.94805e+05   -4.44087e+04   -5.76949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20454e+04   -4.77828e+06    9.39535e+05   -3.83875e+06   -3.72022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.01436e+02   -5.91987e+01    4.97542e-06

           Step           Time
       27465000    54930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62935e+03    2.59457e+04    1.77041e+04    1.48384e+03   -4.13168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26437e+03    1.50813e+05    7.93898e+05   -4.44095e+04   -5.76652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20342e+04   -4.77529e+06    9.39161e+05   -3.83613e+06   -3.72012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.01443e+02   -4.39965e+01    4.94848e-06

           Step           Time
       27470000    54940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23446e+03    2.58727e+04    1.76449e+04    1.56191e+03   -4.26153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19759e+03    1.50963e+05    7.95270e+05   -4.43179e+04   -5.76784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19086e+04   -4.77577e+06    9.38099e+05   -3.83767e+06   -3.72018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.00614e+02   -2.81163e+01    4.75083e-06

           Step           Time
       27475000    54950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55700e+03    2.59752e+04    1.75513e+04    1.51136e+03   -4.32809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16618e+03    1.51250e+05    7.95380e+05   -4.43730e+04   -5.76718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24913e+04   -4.77400e+06    9.37488e+05   -3.83651e+06   -3.72010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.01113e+02   -1.84490e+01    4.82019e-06

           Step           Time
       27480000    54960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46833e+03    2.59067e+04    1.76627e+04    1.67523e+03   -4.26498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07891e+03    1.50430e+05    7.95885e+05   -4.44273e+04   -5.77048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19770e+04   -4.77809e+06    9.36642e+05   -3.84145e+06   -3.72009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.01604e+02   -7.60052e+00    4.80110e-06

           Step           Time
       27485000    54970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38893e+03    2.56693e+04    1.77148e+04    1.64565e+03   -4.28102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15103e+03    1.50712e+05    8.00170e+05   -4.44525e+04   -5.77616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21828e+04   -4.77926e+06    9.35423e+05   -3.84384e+06   -3.72005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.01833e+02    2.95358e+01    4.82730e-06

           Step           Time
       27490000    54980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34251e+03    2.62221e+04    1.77649e+04    1.58682e+03   -4.17891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24806e+03    1.51235e+05    7.93755e+05   -4.43823e+04   -5.76666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21639e+04   -4.77490e+06    9.39327e+05   -3.83557e+06   -3.72001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13884e+02   -2.01197e+02   -2.06949e+01    4.83027e-06

           Step           Time
       27495000    54990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33207e+03    2.59702e+04    1.77094e+04    1.56326e+03   -4.31985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20339e+03    1.50706e+05    7.95010e+05   -4.43829e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24113e+04   -4.77696e+06    9.35171e+05   -3.84179e+06   -3.71998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.01203e+02   -1.16862e+01    4.86976e-06

           Step           Time
       27500000    55000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25390e+03    2.60012e+04    1.76236e+04    1.64676e+03   -4.19208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32996e+03    1.51344e+05    7.99303e+05   -4.43805e+04   -5.77290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21672e+04   -4.77580e+06    9.36155e+05   -3.83965e+06   -3.71992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.01181e+02    5.43754e+01    4.85009e-06

           Step           Time
       27505000    55010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39738e+03    2.56222e+04    1.76427e+04    1.56503e+03   -4.35055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19828e+03    1.51489e+05    7.98925e+05   -4.43777e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19740e+04   -4.77539e+06    9.37356e+05   -3.83803e+06   -3.71998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.01155e+02    4.77217e+01    4.87644e-06

           Step           Time
       27510000    55020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61954e+03    2.63958e+04    1.76072e+04    1.56393e+03   -4.15240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11879e+03    1.50806e+05    7.96795e+05   -4.43763e+04   -5.77003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21240e+04   -4.77553e+06    9.35481e+05   -3.84005e+06   -3.71991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.01142e+02   -2.55412e+00    4.93602e-06

           Step           Time
       27515000    55030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64899e+03    2.60332e+04    1.76579e+04    1.69671e+03   -4.32869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13208e+03    1.50647e+05    7.96536e+05   -4.43822e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21979e+04   -4.77716e+06    9.35112e+05   -3.84205e+06   -3.71998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.01196e+02   -3.13176e+01    4.95223e-06

           Step           Time
       27520000    55040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62300e+03    2.63457e+04    1.77365e+04    1.60742e+03   -4.30095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13402e+03    1.50924e+05    7.99193e+05   -4.43981e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20978e+04   -4.77381e+06    9.35660e+05   -3.83815e+06   -3.71994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.01340e+02    4.41030e+01    4.79727e-06

           Step           Time
       27525000    55050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40547e+03    2.59158e+04    1.75311e+04    1.64484e+03   -4.17942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06345e+03    1.50558e+05    7.98982e+05   -4.44940e+04   -5.77671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19647e+04   -4.78132e+06    9.39510e+05   -3.84181e+06   -3.71995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.02209e+02    7.22332e+01    4.84682e-06

           Step           Time
       27530000    55060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27896e+03    2.61419e+04    1.77508e+04    1.68437e+03   -4.24647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16273e+03    1.50979e+05    7.93361e+05   -4.43616e+04   -5.76049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23086e+04   -4.76943e+06    9.37614e+05   -3.83181e+06   -3.71992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.01010e+02    1.05238e+01    4.93640e-06

           Step           Time
       27535000    55070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64145e+03    2.56441e+04    1.77178e+04    1.58229e+03   -4.39328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07222e+03    1.51255e+05    7.99500e+05   -4.44076e+04   -5.77433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24160e+04   -4.77730e+06    9.36421e+05   -3.84088e+06   -3.71990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.01426e+02    8.16385e+00    4.89309e-06

           Step           Time
       27540000    55080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45860e+03    2.59594e+04    1.77047e+04    1.60455e+03   -4.28932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09133e+03    1.51186e+05    7.95541e+05   -4.43719e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21105e+04   -4.77821e+06    9.38510e+05   -3.83970e+06   -3.71987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.01103e+02   -2.52673e+01    4.93325e-06

           Step           Time
       27545000    55090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57707e+03    2.60538e+04    1.75903e+04    1.51365e+03   -4.23419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25621e+03    1.50739e+05    7.96969e+05   -4.44266e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20673e+04   -4.77666e+06    9.37026e+05   -3.83964e+06   -3.71982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.01598e+02    1.94633e+01    4.86235e-06

Writing checkpoint, step 27545300 at Mon Mar 25 14:21:56 2024


           Step           Time
       27550000    55100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65204e+03    2.57979e+04    1.76945e+04    1.56078e+03   -4.26419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04598e+03    1.50934e+05    7.92425e+05   -4.44314e+04   -5.76054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24346e+04   -4.77069e+06    9.35451e+05   -3.83524e+06   -3.71979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.01642e+02   -1.32738e+01    4.73054e-06

           Step           Time
       27555000    55110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34546e+03    2.56927e+04    1.76789e+04    1.69417e+03   -4.30769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15775e+03    1.50787e+05    7.94314e+05   -4.43739e+04   -5.76844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21925e+04   -4.77726e+06    9.36295e+05   -3.84096e+06   -3.71981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.01121e+02   -5.30667e+01    4.80674e-06

           Step           Time
       27560000    55120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36220e+03    2.58098e+04    1.78413e+04    1.68023e+03   -4.27723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11876e+03    1.51134e+05    7.97852e+05   -4.43975e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23075e+04   -4.77560e+06    9.35322e+05   -3.84028e+06   -3.71971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.01334e+02    6.71965e+00    4.94320e-06

           Step           Time
       27565000    55130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42388e+03    2.61737e+04    1.76457e+04    1.57730e+03   -4.26542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33194e+03    1.51123e+05    7.94638e+05   -4.44023e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23255e+04   -4.77360e+06    9.37563e+05   -3.83604e+06   -3.71972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.01378e+02    6.88980e-01    4.81848e-06

           Step           Time
       27570000    55140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13138e+03    2.55935e+04    1.75828e+04    1.56962e+03   -4.19565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15548e+03    1.50646e+05    7.96078e+05   -4.44610e+04   -5.77403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21252e+04   -4.78180e+06    9.35810e+05   -3.84599e+06   -3.71974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.01910e+02   -1.15162e+01    4.86871e-06

           Step           Time
       27575000    55150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50131e+03    2.62591e+04    1.76023e+04    1.63608e+03   -4.33125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09859e+03    1.50574e+05    7.92597e+05   -4.44184e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27333e+04   -4.77824e+06    9.39688e+05   -3.83855e+06   -3.71971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14005e+02   -2.01524e+02   -5.37512e+01    4.78578e-06

           Step           Time
       27580000    55160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42023e+03    2.62751e+04    1.77606e+04    1.52039e+03   -4.23714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19280e+03    1.50320e+05    7.92162e+05   -4.43368e+04   -5.76542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24091e+04   -4.77594e+06    9.35864e+05   -3.84007e+06   -3.71958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.00785e+02   -6.11985e+01    4.83267e-06

           Step           Time
       27585000    55170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37686e+03    2.62741e+04    1.75905e+04    1.61798e+03   -4.27510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97521e+03    1.50696e+05    7.97034e+05   -4.43911e+04   -5.76747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23066e+04   -4.77327e+06    9.38664e+05   -3.83460e+06   -3.71957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.01277e+02    2.39929e+01    4.87351e-06

           Step           Time
       27590000    55180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66975e+03    2.63468e+04    1.78343e+04    1.65095e+03   -4.28144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03576e+03    1.50578e+05    7.94684e+05   -4.44247e+04   -5.76656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22436e+04   -4.77423e+06    9.36441e+05   -3.83778e+06   -3.71955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.01581e+02   -3.87664e+01    4.75944e-06

           Step           Time
       27595000    55190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57198e+03    2.58015e+04    1.78319e+04    1.57604e+03   -4.25137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09974e+03    1.50609e+05    7.97089e+05   -4.44267e+04   -5.76981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21970e+04   -4.77571e+06    9.36106e+05   -3.83960e+06   -3.71957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.01599e+02    1.54754e+01    4.69931e-06

           Step           Time
       27600000    55200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75624e+03    2.54174e+04    1.78195e+04    1.63466e+03   -4.40100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98322e+03    1.51011e+05    7.94740e+05   -4.44181e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21865e+04   -4.77629e+06    9.36570e+05   -3.83972e+06   -3.71952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.01521e+02   -2.28573e+01    4.81255e-06

           Step           Time
       27605000    55210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50267e+03    2.61092e+04    1.75327e+04    1.59869e+03   -4.31267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11013e+03    1.50750e+05    7.97716e+05   -4.44191e+04   -5.77299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23583e+04   -4.77804e+06    9.37985e+05   -3.84006e+06   -3.71951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.01530e+02   -1.22353e+00    4.88419e-06

           Step           Time
       27610000    55220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52705e+03    2.59943e+04    1.76642e+04    1.60661e+03   -4.37466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91160e+03    1.50628e+05    7.98195e+05   -4.43805e+04   -5.77485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20345e+04   -4.78005e+06    9.38186e+05   -3.84186e+06   -3.71948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.01181e+02   -1.41372e+01    4.74538e-06

           Step           Time
       27615000    55230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41370e+03    2.61865e+04    1.75903e+04    1.61741e+03   -4.30958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91647e+03    1.51057e+05    7.95184e+05   -4.44292e+04   -5.77162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21091e+04   -4.77929e+06    9.35904e+05   -3.84338e+06   -3.71941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.01622e+02   -6.98958e+01    4.80720e-06

           Step           Time
       27620000    55240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42870e+03    2.59739e+04    1.76106e+04    1.58348e+03   -4.21933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00097e+03    1.50872e+05    7.94007e+05   -4.44965e+04   -5.76876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20251e+04   -4.77798e+06    9.39863e+05   -3.83811e+06   -3.71942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.02233e+02   -2.19458e+01    4.91413e-06

           Step           Time
       27625000    55250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44920e+03    2.60879e+04    1.75487e+04    1.62015e+03   -4.23000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98537e+03    1.51123e+05    7.97120e+05   -4.43503e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23237e+04   -4.77723e+06    9.36603e+05   -3.84062e+06   -3.71930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.00908e+02   -1.03536e+01    4.84195e-06

           Step           Time
       27630000    55260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36069e+03    2.58893e+04    1.78078e+04    1.57241e+03   -4.21738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19962e+03    1.51081e+05    7.96932e+05   -4.44346e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20714e+04   -4.77671e+06    9.35021e+05   -3.84169e+06   -3.71931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.01671e+02    3.79828e+01    4.82455e-06

           Step           Time
       27635000    55270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59670e+03    2.60301e+04    1.77274e+04    1.48913e+03   -4.17945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12574e+03    1.50434e+05    7.98374e+05   -4.44951e+04   -5.77681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20978e+04   -4.78161e+06    9.36657e+05   -3.84495e+06   -3.71931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.02220e+02    4.89290e+01    5.03869e-06

           Step           Time
       27640000    55280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42600e+03    2.60032e+04    1.78859e+04    1.53695e+03   -4.25403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02185e+03    1.50441e+05    7.97867e+05   -4.44354e+04   -5.77232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19483e+04   -4.77788e+06    9.35228e+05   -3.84266e+06   -3.71935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.01678e+02   -1.57011e+01    4.94690e-06

           Step           Time
       27645000    55290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39914e+03    2.63493e+04    1.75089e+04    1.54952e+03   -4.39270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29920e+03    1.50494e+05    7.93813e+05   -4.43957e+04   -5.76822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21499e+04   -4.77744e+06    9.37332e+05   -3.84011e+06   -3.71929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.01318e+02   -4.15263e+00    4.78754e-06

           Step           Time
       27650000    55300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39420e+03    2.62788e+04    1.74412e+04    1.57487e+03   -4.30568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25899e+03    1.50089e+05    8.03312e+05   -4.44224e+04   -5.77905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18155e+04   -4.77962e+06    9.38872e+05   -3.84074e+06   -3.71927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.01560e+02    1.20412e+02    4.85510e-06

           Step           Time
       27655000    55310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07585e+03    2.59356e+04    1.75769e+04    1.65851e+03   -4.30536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09249e+03    1.50887e+05    7.92667e+05   -4.44227e+04   -5.76401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23846e+04   -4.77446e+06    9.36024e+05   -3.83844e+06   -3.71930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.01562e+02   -2.13282e+01    4.85220e-06

           Step           Time
       27660000    55320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48671e+03    2.62555e+04    1.76799e+04    1.69619e+03   -4.25203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14494e+03    1.50720e+05    7.92665e+05   -4.44090e+04   -5.76567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20469e+04   -4.77564e+06    9.36423e+05   -3.83922e+06   -3.71918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.01438e+02   -5.83421e+01    4.67710e-06

           Step           Time
       27665000    55330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37997e+03    2.61358e+04    1.75426e+04    1.60317e+03   -4.32610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06587e+03    1.50453e+05    7.97215e+05   -4.43868e+04   -5.77206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22460e+04   -4.77813e+06    9.37874e+05   -3.84026e+06   -3.71919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.01237e+02   -4.35815e+00    4.67381e-06

           Step           Time
       27670000    55340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60570e+03    2.58299e+04    1.76221e+04    1.64145e+03   -4.26445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10724e+03    1.50790e+05    7.99858e+05   -4.44059e+04   -5.77381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21018e+04   -4.77692e+06    9.35370e+05   -3.84155e+06   -3.71913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.01410e+02    5.68073e+01    4.74262e-06

           Step           Time
       27675000    55350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39842e+03    2.58380e+04    1.76990e+04    1.54893e+03   -4.21037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03279e+03    1.51093e+05    7.90316e+05   -4.43993e+04   -5.76514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21222e+04   -4.77770e+06    9.34422e+05   -3.84328e+06   -3.71919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.01351e+02   -1.04979e+02    4.95680e-06

           Step           Time
       27680000    55360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41433e+03    2.60147e+04    1.76527e+04    1.64393e+03   -4.35208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02654e+03    1.50844e+05    7.96071e+05   -4.44286e+04   -5.77417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19395e+04   -4.78135e+06    9.37474e+05   -3.84387e+06   -3.71915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.01616e+02   -4.40124e+01    4.78916e-06

           Step           Time
       27685000    55370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50644e+03    2.63224e+04    1.74657e+04    1.62097e+03   -4.28501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08563e+03    1.50451e+05    7.97093e+05   -4.43534e+04   -5.76764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22532e+04   -4.77348e+06    9.35455e+05   -3.83802e+06   -3.71911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.00935e+02    3.48362e+01    4.84604e-06

           Step           Time
       27690000    55380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65642e+03    2.62498e+04    1.76862e+04    1.45274e+03   -4.23761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12797e+03    1.50671e+05    7.98281e+05   -4.44411e+04   -5.76677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20826e+04   -4.77124e+06    9.37562e+05   -3.83368e+06   -3.71907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.01729e+02    6.34375e+01    4.86942e-06

           Step           Time
       27695000    55390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50109e+03    2.52270e+04    1.76967e+04    1.66340e+03   -4.21849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22569e+03    1.51059e+05    7.97252e+05   -4.43875e+04   -5.77483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22121e+04   -4.78060e+06    9.37689e+05   -3.84291e+06   -3.71913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.01244e+02    1.27862e+01    4.95554e-06

           Step           Time
       27700000    55400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34142e+03    2.61164e+04    1.76534e+04    1.54662e+03   -4.24648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09594e+03    1.50577e+05    7.93713e+05   -4.44107e+04   -5.76685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24167e+04   -4.77604e+06    9.38594e+05   -3.83745e+06   -3.71916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.01455e+02   -3.79023e+01    4.89291e-06

           Step           Time
       27705000    55410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47008e+03    2.60274e+04    1.73096e+04    1.53860e+03   -4.15359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19255e+03    1.50693e+05    7.98256e+05   -4.44573e+04   -5.77354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21083e+04   -4.77855e+06    9.38210e+05   -3.84034e+06   -3.71908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.01877e+02    5.02874e+01    4.91175e-06

           Step           Time
       27710000    55420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22715e+03    2.60712e+04    1.75661e+04    1.59843e+03   -4.36262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19745e+03    1.50617e+05    7.97341e+05   -4.44425e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18553e+04   -4.77779e+06    9.34238e+05   -3.84355e+06   -3.71909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.01742e+02    3.14275e+01    4.85030e-06

           Step           Time
       27715000    55430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68928e+03    2.58431e+04    1.75788e+04    1.58079e+03   -4.30982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10914e+03    1.51006e+05    7.93552e+05   -4.43656e+04   -5.77135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22488e+04   -4.78042e+06    9.40247e+05   -3.84017e+06   -3.71908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14191e+02   -2.01046e+02   -8.95999e+01    4.89587e-06

           Step           Time
       27720000    55440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66287e+03    2.61249e+04    1.78957e+04    1.64282e+03   -4.38334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10382e+03    1.50776e+05    7.95352e+05   -4.44419e+04   -5.76774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21588e+04   -4.77485e+06    9.34465e+05   -3.84038e+06   -3.71909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.01737e+02   -1.27734e+01    4.86293e-06

           Step           Time
       27725000    55450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47527e+03    2.61115e+04    1.76135e+04    1.58264e+03   -4.26166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11769e+03    1.50773e+05    7.96475e+05   -4.44009e+04   -5.76887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23358e+04   -4.77504e+06    9.37454e+05   -3.83759e+06   -3.71906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.01366e+02   -1.88925e+01    4.90089e-06

           Step           Time
       27730000    55460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58963e+03    2.60440e+04    1.74773e+04    1.60602e+03   -4.33161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05538e+03    1.50720e+05    7.94828e+05   -4.44713e+04   -5.76872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19642e+04   -4.77724e+06    9.33923e+05   -3.84332e+06   -3.71899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12078e+02   -2.02004e+02   -1.29492e+01    4.84008e-06

           Step           Time
       27735000    55470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42277e+03    2.61036e+04    1.76623e+04    1.62517e+03   -4.23103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18347e+03    1.50699e+05    7.92752e+05   -4.44339e+04   -5.76458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23541e+04   -4.77444e+06    9.35715e+05   -3.83873e+06   -3.71900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.01664e+02   -3.25934e+01    5.02869e-06

           Step           Time
       27740000    55480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49009e+03    2.54525e+04    1.78032e+04    1.55561e+03   -4.34717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13976e+03    1.50900e+05    7.96846e+05   -4.44050e+04   -5.76916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22813e+04   -4.77544e+06    9.37041e+05   -3.83840e+06   -3.71904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.01402e+02   -7.86220e+00    4.90374e-06

           Step           Time
       27745000    55490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42479e+03    2.61848e+04    1.75749e+04    1.63304e+03   -4.25267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05833e+03    1.50390e+05    7.93358e+05   -4.44153e+04   -5.76561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21348e+04   -4.77552e+06    9.35890e+05   -3.83963e+06   -3.71894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.01496e+02   -4.10359e+01    4.73427e-06

Writing checkpoint, step 27745100 at Mon Mar 25 14:37:05 2024


           Step           Time
       27750000    55500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45174e+03    2.63202e+04    1.74979e+04    1.55719e+03   -4.33125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27826e+03    1.50397e+05    7.99068e+05   -4.44608e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22026e+04   -4.77540e+06    9.37368e+05   -3.83803e+06   -3.71893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.01908e+02    7.77581e+01    4.86466e-06

           Step           Time
       27755000    55510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59922e+03    2.58863e+04    1.77286e+04    1.53657e+03   -4.32022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14524e+03    1.51126e+05    7.95829e+05   -4.44353e+04   -5.77045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22717e+04   -4.77709e+06    9.38494e+05   -3.83859e+06   -3.71891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.01677e+02   -4.24713e-01    4.91369e-06

           Step           Time
       27760000    55520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61345e+03    2.59259e+04    1.75752e+04    1.59460e+03   -4.23638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18426e+03    1.51069e+05    7.98414e+05   -4.44363e+04   -5.77458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22375e+04   -4.77863e+06    9.33567e+05   -3.84507e+06   -3.71886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11959e+02   -2.01686e+02   -1.86214e+01    4.96761e-06

           Step           Time
       27765000    55530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53780e+03    2.65234e+04    1.74649e+04    1.64066e+03   -4.22359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06192e+03    1.50569e+05    7.97186e+05   -4.43700e+04   -5.76919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20232e+04   -4.77477e+06    9.38983e+05   -3.83579e+06   -3.71888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.01086e+02    3.03412e+01    4.94778e-06

           Step           Time
       27770000    55540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51967e+03    2.60174e+04    1.78105e+04    1.53697e+03   -4.33792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97149e+03    1.50317e+05    7.99952e+05   -4.43638e+04   -5.77138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22713e+04   -4.77468e+06    9.34819e+05   -3.83987e+06   -3.71887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.01030e+02    3.71946e+01    4.95945e-06

           Step           Time
       27775000    55550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15862e+03    2.56689e+04    1.76897e+04    1.61813e+03   -4.36517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14455e+03    1.51020e+05    7.98470e+05   -4.44692e+04   -5.77172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20714e+04   -4.77671e+06    9.36858e+05   -3.83986e+06   -3.71883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.01985e+02    5.17816e+01    4.94421e-06

           Step           Time
       27780000    55560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43396e+03    2.60498e+04    1.77877e+04    1.62810e+03   -4.28716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23544e+03    1.50402e+05    7.97655e+05   -4.44248e+04   -5.77113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20450e+04   -4.77660e+06    9.36524e+05   -3.84008e+06   -3.71877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.01582e+02    3.51513e+01    4.94637e-06

           Step           Time
       27785000    55570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17939e+03    2.65716e+04    1.77321e+04    1.62648e+03   -4.31111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05821e+03    1.50804e+05    7.98034e+05   -4.44381e+04   -5.77088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21400e+04   -4.77549e+06    9.34724e+05   -3.84076e+06   -3.71870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.01703e+02    1.89980e+01    4.93671e-06

           Step           Time
       27790000    55580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49300e+03    2.58901e+04    1.78841e+04    1.71994e+03   -4.27681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13006e+03    1.51385e+05    7.92728e+05   -4.44214e+04   -5.77103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20538e+04   -4.78044e+06    9.38425e+05   -3.84202e+06   -3.71872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.01551e+02   -6.05675e+01    4.78479e-06

           Step           Time
       27795000    55590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52281e+03    2.59991e+04    1.75702e+04    1.57859e+03   -4.24978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25738e+03    1.50559e+05    7.95638e+05   -4.43786e+04   -5.76761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20941e+04   -4.77502e+06    9.38995e+05   -3.83602e+06   -3.71871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.01164e+02   -1.10175e+01    4.94008e-06

           Step           Time
       27800000    55600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43046e+03    2.60277e+04    1.77203e+04    1.53364e+03   -4.27593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22652e+03    1.50879e+05    7.97797e+05   -4.44272e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24139e+04   -4.77505e+06    9.36105e+05   -3.83894e+06   -3.71863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.01603e+02    9.47202e+01    4.83645e-06

           Step           Time
       27805000    55610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25951e+03    2.61001e+04    1.75006e+04    1.59611e+03   -4.26747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25165e+03    1.50640e+05    7.93389e+05   -4.44631e+04   -5.76664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22794e+04   -4.77635e+06    9.32650e+05   -3.84370e+06   -3.71860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11653e+02   -2.01929e+02   -1.46990e+01    4.91874e-06

           Step           Time
       27810000    55620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18178e+03    2.59544e+04    1.75742e+04    1.67559e+03   -4.30572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98237e+03    1.50629e+05    7.98591e+05   -4.44003e+04   -5.77496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21545e+04   -4.77992e+06    9.33979e+05   -3.84594e+06   -3.71861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.01360e+02   -2.60894e+01    4.77229e-06

           Step           Time
       27815000    55630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25974e+03    2.59095e+04    1.78069e+04    1.57193e+03   -4.28201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25774e+03    1.49949e+05    7.96872e+05   -4.43312e+04   -5.77178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24256e+04   -4.77834e+06    9.36588e+05   -3.84175e+06   -3.71867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.00734e+02   -1.70365e+01    4.94816e-06

           Step           Time
       27820000    55640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67523e+03    2.63885e+04    1.75714e+04    1.67302e+03   -4.31605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99090e+03    1.50176e+05    7.96517e+05   -4.43891e+04   -5.76845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21258e+04   -4.77504e+06    9.36562e+05   -3.83848e+06   -3.71860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.01259e+02   -1.81550e+01    4.92997e-06

           Step           Time
       27825000    55650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55633e+03    2.61376e+04    1.77436e+04    1.54595e+03   -4.27248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04917e+03    1.50232e+05    7.95162e+05   -4.43999e+04   -5.76771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19265e+04   -4.77603e+06    9.38584e+05   -3.83744e+06   -3.71862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.01356e+02   -1.08691e+01    4.89378e-06

           Step           Time
       27830000    55660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23312e+03    2.58710e+04    1.75628e+04    1.60698e+03   -4.12969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21158e+03    1.50450e+05    7.93547e+05   -4.43282e+04   -5.76443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22444e+04   -4.77417e+06    9.37151e+05   -3.83701e+06   -3.71859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.00708e+02   -5.73948e+01    5.00154e-06

           Step           Time
       27835000    55670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76730e+03    2.58514e+04    1.80519e+04    1.61663e+03   -4.41241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05982e+03    1.50730e+05    7.99110e+05   -4.43912e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22388e+04   -4.77339e+06    9.36917e+05   -3.83647e+06   -3.71847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.01277e+02    3.37035e+00    4.81624e-06

           Step           Time
       27840000    55680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47139e+03    2.62262e+04    1.75220e+04    1.62562e+03   -4.29964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07956e+03    1.50608e+05    7.97792e+05   -4.44117e+04   -5.77223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22817e+04   -4.77734e+06    9.33507e+05   -3.84383e+06   -3.71844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11939e+02   -2.01464e+02    1.70619e+01    4.82761e-06

           Step           Time
       27845000    55690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80812e+03    2.58032e+04    1.76754e+04    1.64148e+03   -4.27525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94302e+03    1.50803e+05    8.01034e+05   -4.43737e+04   -5.77190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24297e+04   -4.77342e+06    9.37227e+05   -3.83619e+06   -3.71840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01119e+02    3.48062e+01    4.84414e-06

           Step           Time
       27850000    55700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42696e+03    2.60757e+04    1.73104e+04    1.64564e+03   -4.28905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28563e+03    1.50335e+05    7.95144e+05   -4.44742e+04   -5.77153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21420e+04   -4.77992e+06    9.33973e+05   -3.84595e+06   -3.71839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.02030e+02    1.37273e+00    4.87803e-06

           Step           Time
       27855000    55710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11869e+03    2.66033e+04    1.79046e+04    1.67568e+03   -4.37123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13254e+03    1.50368e+05    7.96593e+05   -4.44067e+04   -5.77144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25042e+04   -4.77732e+06    9.36051e+05   -3.84127e+06   -3.71839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.01418e+02    1.84392e+01    4.78936e-06

           Step           Time
       27860000    55720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49861e+03    2.56160e+04    1.75797e+04    1.58263e+03   -4.20467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20426e+03    1.50777e+05    7.97720e+05   -4.44238e+04   -5.77260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22668e+04   -4.77799e+06    9.37053e+05   -3.84093e+06   -3.71839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.01573e+02    1.31820e+01    4.87433e-06

           Step           Time
       27865000    55730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65629e+03    2.55127e+04    1.76799e+04    1.60711e+03   -4.30454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15485e+03    1.50445e+05    7.94986e+05   -4.44366e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19105e+04   -4.77790e+06    9.36205e+05   -3.84170e+06   -3.71842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.01689e+02    1.08412e+00    4.92147e-06

           Step           Time
       27870000    55740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67646e+03    2.55171e+04    1.73739e+04    1.61645e+03   -4.26312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09906e+03    1.50724e+05    7.97842e+05   -4.44718e+04   -5.77637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20574e+04   -4.78220e+06    9.34845e+05   -3.84735e+06   -3.71837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.02008e+02   -1.66483e+01    4.92495e-06

           Step           Time
       27875000    55750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30720e+03    2.61865e+04    1.75882e+04    1.46785e+03   -4.32461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15201e+03    1.51056e+05    7.97732e+05   -4.44916e+04   -5.77504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21698e+04   -4.78019e+06    9.34754e+05   -3.84544e+06   -3.71834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.02188e+02    2.99175e+01    4.79122e-06

           Step           Time
       27880000    55760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59352e+03    2.65023e+04    1.76943e+04    1.73705e+03   -4.31105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09849e+03    1.50619e+05    7.97774e+05   -4.44004e+04   -5.76808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22190e+04   -4.77256e+06    9.34549e+05   -3.83801e+06   -3.71834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.01361e+02    2.70738e+01    4.90433e-06

           Step           Time
       27885000    55770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14982e+03    2.61580e+04    1.78196e+04    1.66694e+03   -4.40393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33419e+03    1.50268e+05    7.96870e+05   -4.43612e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20772e+04   -4.77810e+06    9.37082e+05   -3.84101e+06   -3.71836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.01006e+02    1.84698e+01    4.95136e-06

           Step           Time
       27890000    55780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52003e+03    2.61176e+04    1.77733e+04    1.74427e+03   -4.25137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07175e+03    1.50732e+05    7.93362e+05   -4.43282e+04   -5.76510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21469e+04   -4.77421e+06    9.37432e+05   -3.83678e+06   -3.71830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.00708e+02   -4.08819e+01    4.84770e-06

           Step           Time
       27895000    55790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53451e+03    2.65848e+04    1.76100e+04    1.61481e+03   -4.26145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10540e+03    1.50605e+05    7.96790e+05   -4.44285e+04   -5.76603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20962e+04   -4.77178e+06    9.39135e+05   -3.83264e+06   -3.71822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.01616e+02    3.99764e+01    4.95772e-06

           Step           Time
       27900000    55800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44394e+03    2.60189e+04    1.75926e+04    1.60469e+03   -4.30406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03426e+03    1.50900e+05    7.96602e+05   -4.44306e+04   -5.77350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19759e+04   -4.78006e+06    9.35690e+05   -3.84437e+06   -3.71824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.01634e+02   -1.93533e+00    4.82822e-06

           Step           Time
       27905000    55810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44854e+03    2.61470e+04    1.77517e+04    1.64801e+03   -4.32994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11709e+03    1.50500e+05    7.99065e+05   -4.44114e+04   -5.77069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23205e+04   -4.77443e+06    9.38461e+05   -3.83597e+06   -3.71825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.01460e+02    5.23885e+01    4.90239e-06

           Step           Time
       27910000    55820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32125e+03    2.56201e+04    1.75502e+04    1.65497e+03   -4.32419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17209e+03    1.50729e+05    7.93521e+05   -4.44034e+04   -5.76745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20315e+04   -4.77758e+06    9.36538e+05   -3.84104e+06   -3.71826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.01388e+02   -7.13522e+01    4.93376e-06

           Step           Time
       27915000    55830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53187e+03    2.60677e+04    1.76670e+04    1.59499e+03   -4.23808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10300e+03    1.50872e+05    7.96538e+05   -4.43482e+04   -5.76791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24872e+04   -4.77364e+06    9.36009e+05   -3.83763e+06   -3.71820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.00888e+02   -2.92767e+01    4.90461e-06

           Step           Time
       27920000    55840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45107e+03    2.58523e+04    1.75220e+04    1.66977e+03   -4.33563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13428e+03    1.51112e+05    7.98788e+05   -4.43656e+04   -5.77246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20301e+04   -4.77660e+06    9.35076e+05   -3.84152e+06   -3.71818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.01046e+02    2.90571e+01    4.86036e-06

           Step           Time
       27925000    55850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41354e+03    2.68285e+04    1.74546e+04    1.52849e+03   -4.25531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13286e+03    1.50600e+05    7.92339e+05   -4.43557e+04   -5.76386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20629e+04   -4.77411e+06    9.37392e+05   -3.83672e+06   -3.71811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.00956e+02   -5.06931e+01    4.82759e-06

           Step           Time
       27930000    55860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75813e+03    2.59905e+04    1.77223e+04    1.68308e+03   -4.28199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17597e+03    1.50598e+05    7.99914e+05   -4.43924e+04   -5.77134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22129e+04   -4.77396e+06    9.42180e+05   -3.83178e+06   -3.71814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14838e+02   -2.01289e+02    7.93112e+01    4.87832e-06

           Step           Time
       27935000    55870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45002e+03    2.61823e+04    1.76892e+04    1.71299e+03   -4.26728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11138e+03    1.50690e+05    7.95827e+05   -4.44003e+04   -5.76804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21121e+04   -4.77493e+06    9.36724e+05   -3.83821e+06   -3.71811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.01360e+02   -2.83193e+01    4.73995e-06

Writing checkpoint, step 27937400 at Mon Mar 25 14:51:56 2024


           Step           Time
       27940000    55880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34782e+03    2.66933e+04    1.77200e+04    1.62875e+03   -4.26112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14766e+03    1.50225e+05    7.95524e+05   -4.44104e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21068e+04   -4.77467e+06    9.38980e+05   -3.83569e+06   -3.71812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.01451e+02    4.19955e+00    4.95561e-06

           Step           Time
       27945000    55890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41834e+03    2.58708e+04    1.77030e+04    1.57188e+03   -4.24231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14810e+03    1.50475e+05    7.95122e+05   -4.43279e+04   -5.76829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21260e+04   -4.77643e+06    9.39344e+05   -3.83708e+06   -3.71813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.00704e+02   -5.80558e+01    4.80804e-06

           Step           Time
       27950000    55900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69990e+03    2.60375e+04    1.74834e+04    1.64720e+03   -4.30092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22833e+03    1.50530e+05    7.98481e+05   -4.44481e+04   -5.77330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23753e+04   -4.77757e+06    9.35109e+05   -3.84246e+06   -3.71804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.01794e+02    5.79809e+01    4.74089e-06

           Step           Time
       27955000    55910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32664e+03    2.60744e+04    1.76768e+04    1.56317e+03   -4.27804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15539e+03    1.50652e+05    7.96692e+05   -4.43333e+04   -5.77380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21113e+04   -4.78016e+06    9.33864e+05   -3.84630e+06   -3.71803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.00753e+02   -2.50194e+01    4.86141e-06

           Step           Time
       27960000    55920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62082e+03    2.63380e+04    1.74876e+04    1.56258e+03   -4.28223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07039e+03    1.50033e+05    7.96941e+05   -4.43937e+04   -5.76830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25855e+04   -4.77434e+06    9.37770e+05   -3.83657e+06   -3.71802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.01300e+02    2.55833e+01    4.88204e-06

           Step           Time
       27965000    55930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36127e+03    2.59495e+04    1.75593e+04    1.64312e+03   -4.22553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16151e+03    1.50313e+05    7.97333e+05   -4.43676e+04   -5.77335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21754e+04   -4.77945e+06    9.35286e+05   -3.84416e+06   -3.71800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.01064e+02   -2.46048e+01    4.82228e-06

           Step           Time
       27970000    55940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41253e+03    2.55933e+04    1.75109e+04    1.56475e+03   -4.21921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26417e+03    1.50584e+05    7.97543e+05   -4.44288e+04   -5.77025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18924e+04   -4.77654e+06    9.35639e+05   -3.84090e+06   -3.71802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.01618e+02    3.93138e+01    4.75277e-06

           Step           Time
       27975000    55950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32866e+03    2.58829e+04    1.77612e+04    1.51441e+03   -4.30590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20750e+03    1.51090e+05    7.98929e+05   -4.43628e+04   -5.77392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19176e+04   -4.77796e+06    9.37409e+05   -3.84055e+06   -3.71796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.01020e+02    4.58802e+01    4.68394e-06

           Step           Time
       27980000    55960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56833e+03    2.60144e+04    1.75416e+04    1.57868e+03   -4.36723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18556e+03    1.50341e+05    7.97744e+05   -4.44959e+04   -5.77376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21337e+04   -4.77952e+06    9.38133e+05   -3.84139e+06   -3.71797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.02227e+02    6.39033e+01    4.78540e-06

           Step           Time
       27985000    55970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50627e+03    2.64680e+04    1.77644e+04    1.70293e+03   -4.25881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06678e+03    1.50222e+05    7.94911e+05   -4.44270e+04   -5.76671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22018e+04   -4.77455e+06    9.35681e+05   -3.83887e+06   -3.71793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.01602e+02    2.93153e+01    4.76294e-06

           Step           Time
       27990000    55980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54733e+03    2.61071e+04    1.74177e+04    1.52444e+03   -4.15560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08536e+03    1.49654e+05    7.97854e+05   -4.44374e+04   -5.77508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18651e+04   -4.78162e+06    9.37349e+05   -3.84427e+06   -3.71798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.01696e+02   -8.91216e+00    4.88955e-06

           Step           Time
       27995000    55990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67446e+03    2.58774e+04    1.76981e+04    1.63804e+03   -4.24904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11085e+03    1.50749e+05    8.02158e+05   -4.44474e+04   -5.78015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23493e+04   -4.78059e+06    9.36697e+05   -3.84389e+06   -3.71783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.01787e+02    4.39902e+01    4.76796e-06

           Step           Time
       28000000    56000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06925e+03    2.58601e+04    1.75107e+04    1.56170e+03   -4.24172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11429e+03    1.51086e+05    7.99448e+05   -4.44580e+04   -5.77617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20974e+04   -4.78012e+06    9.36170e+05   -3.84395e+06   -3.71788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.01883e+02    4.94744e+01    4.96362e-06

           Step           Time
       28005000    56010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56208e+03    2.62247e+04    1.74551e+04    1.53892e+03   -4.13016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09362e+03    1.50466e+05    8.00190e+05   -4.44762e+04   -5.77744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19746e+04   -4.78054e+06    9.36727e+05   -3.84381e+06   -3.71789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.02048e+02    3.23189e+01    4.85855e-06

           Step           Time
       28010000    56020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56307e+03    2.56600e+04    1.76504e+04    1.64898e+03   -4.34158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14679e+03    1.50656e+05    7.97280e+05   -4.44009e+04   -5.77046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22738e+04   -4.77632e+06    9.33825e+05   -3.84250e+06   -3.71784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.01366e+02   -7.31174e+00    4.94936e-06

           Step           Time
       28015000    56030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19938e+03    2.64549e+04    1.76068e+04    1.54036e+03   -4.22639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16558e+03    1.49964e+05    7.94273e+05   -4.43480e+04   -5.76650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21174e+04   -4.77576e+06    9.38192e+05   -3.83756e+06   -3.71791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.00887e+02   -1.77839e+01    4.78026e-06

           Step           Time
       28020000    56040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62802e+03    2.64415e+04    1.74615e+04    1.62288e+03   -4.16703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20067e+03    1.49974e+05    7.97467e+05   -4.43402e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19413e+04   -4.77638e+06    9.38465e+05   -3.83791e+06   -3.71780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.00816e+02    2.23475e+01    4.92585e-06

           Step           Time
       28025000    56050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58696e+03    2.59459e+04    1.75418e+04    1.67162e+03   -4.23780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03766e+03    1.50163e+05    7.95002e+05   -4.43631e+04   -5.76779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22785e+04   -4.77616e+06    9.37268e+05   -3.83889e+06   -3.71777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.01023e+02   -5.42300e+01    4.87142e-06

           Step           Time
       28030000    56060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48094e+03    2.60409e+04    1.77129e+04    1.69072e+03   -4.24571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23082e+03    1.50041e+05    7.97480e+05   -4.45020e+04   -5.76970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17570e+04   -4.77601e+06    9.36542e+05   -3.83947e+06   -3.71776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.02282e+02    2.99258e+01    4.88960e-06

           Step           Time
       28035000    56070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48988e+03    2.57872e+04    1.75560e+04    1.68581e+03   -4.29746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24830e+03    1.50123e+05    8.00861e+05   -4.44347e+04   -5.77693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22084e+04   -4.77970e+06    9.34692e+05   -3.84501e+06   -3.71770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.01672e+02    4.08848e+01    4.95853e-06

           Step           Time
       28040000    56080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58198e+03    2.63087e+04    1.76913e+04    1.63396e+03   -4.26996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10103e+03    1.50310e+05    7.87173e+05   -4.43875e+04   -5.75256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20267e+04   -4.76839e+06    9.37032e+05   -3.83136e+06   -3.71778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.01244e+02   -8.66222e+01    4.99596e-06

           Step           Time
       28045000    56090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52892e+03    2.59826e+04    1.76234e+04    1.69994e+03   -4.23531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14407e+03    1.50569e+05    7.98111e+05   -4.44330e+04   -5.77236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21062e+04   -4.77726e+06    9.38826e+05   -3.83844e+06   -3.71774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.01656e+02    3.43026e+01    4.95577e-06

           Step           Time
       28050000    56100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28664e+03    2.59471e+04    1.75802e+04    1.63760e+03   -4.40061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10833e+03    1.50243e+05    7.95770e+05   -4.44533e+04   -5.76834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21948e+04   -4.77643e+06    9.36119e+05   -3.84031e+06   -3.71773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01840e+02    2.43554e+01    4.83822e-06

           Step           Time
       28055000    56110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54261e+03    2.61882e+04    1.75677e+04    1.49131e+03   -4.31846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92947e+03    1.50029e+05    7.95580e+05   -4.44184e+04   -5.77280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23084e+04   -4.78090e+06    9.38250e+05   -3.84265e+06   -3.71770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.01524e+02   -7.62423e+01    4.96914e-06

           Step           Time
       28060000    56120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56945e+03    2.58791e+04    1.76113e+04    1.65231e+03   -4.28358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17619e+03    1.50844e+05    7.94649e+05   -4.44665e+04   -5.76809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24127e+04   -4.77604e+06    9.39897e+05   -3.83614e+06   -3.71766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14075e+02   -2.01960e+02   -2.16759e+01    4.82304e-06

           Step           Time
       28065000    56130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28076e+03    2.61335e+04    1.75226e+04    1.59790e+03   -4.32969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18510e+03    1.50929e+05    7.98506e+05   -4.43868e+04   -5.77253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23851e+04   -4.77671e+06    9.33958e+05   -3.84275e+06   -3.71763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.01238e+02    1.51022e+01    4.87238e-06

           Step           Time
       28070000    56140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12582e+03    2.62945e+04    1.75150e+04    1.59380e+03   -4.22911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14520e+03    1.50611e+05    7.92508e+05   -4.43421e+04   -5.76682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21861e+04   -4.77741e+06    9.36209e+05   -3.84120e+06   -3.71767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.00833e+02   -8.02110e+01    4.88239e-06

           Step           Time
       28075000    56150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50758e+03    2.62411e+04    1.75873e+04    1.61314e+03   -4.30402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04495e+03    1.50671e+05    7.96668e+05   -4.44312e+04   -5.77430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24561e+04   -4.78025e+06    9.38602e+05   -3.84165e+06   -3.71763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13642e+02   -2.01640e+02   -5.85100e+00    4.74263e-06

           Step           Time
       28080000    56160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62911e+03    2.58042e+04    1.76970e+04    1.67546e+03   -4.20000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14120e+03    1.51319e+05    7.95939e+05   -4.43848e+04   -5.76683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22699e+04   -4.77294e+06    9.34947e+05   -3.83799e+06   -3.71760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.01219e+02    7.54771e+00    4.80792e-06

           Step           Time
       28085000    56170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46588e+03    2.62504e+04    1.77194e+04    1.75632e+03   -4.30185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10492e+03    1.50597e+05    7.97798e+05   -4.43683e+04   -5.76628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19655e+04   -4.77130e+06    9.37146e+05   -3.83415e+06   -3.71763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.01070e+02    1.50446e+00    4.97824e-06

           Step           Time
       28090000    56180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37267e+03    2.58303e+04    1.74330e+04    1.61574e+03   -4.32116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28096e+03    1.50791e+05    7.98266e+05   -4.44413e+04   -5.77338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23304e+04   -4.77822e+06    9.36593e+05   -3.84163e+06   -3.71762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.01731e+02    5.76082e+01    4.73906e-06

           Step           Time
       28095000    56190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57349e+03    2.57760e+04    1.78513e+04    1.72135e+03   -4.34479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31124e+03    1.50472e+05    7.96465e+05   -4.44476e+04   -5.77089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21787e+04   -4.77734e+06    9.37821e+05   -3.83952e+06   -3.71754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.01789e+02    1.01498e+00    4.71663e-06

           Step           Time
       28100000    56200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30089e+03    2.62324e+04    1.76854e+04    1.56034e+03   -4.27716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16083e+03    1.50172e+05    7.95067e+05   -4.43658e+04   -5.76949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21099e+04   -4.77785e+06    9.35881e+05   -3.84197e+06   -3.71752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.01048e+02   -3.76348e+01    4.83945e-06

           Step           Time
       28105000    56210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38607e+03    2.59319e+04    1.75763e+04    1.71732e+03   -4.32128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10095e+03    1.50790e+05    7.98276e+05   -4.44352e+04   -5.77065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23384e+04   -4.77529e+06    9.36466e+05   -3.83882e+06   -3.71750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.01676e+02    4.98305e+01    4.93821e-06

           Step           Time
       28110000    56220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33199e+03    2.60661e+04    1.76830e+04    1.56729e+03   -4.33233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16861e+03    1.50359e+05    7.94090e+05   -4.43797e+04   -5.76977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18229e+04   -4.77939e+06    9.35674e+05   -3.84372e+06   -3.71746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.01173e+02   -2.92499e+01    4.92839e-06

           Step           Time
       28115000    56230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57639e+03    2.63628e+04    1.77232e+04    1.61589e+03   -4.19161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29857e+03    1.50557e+05    7.92625e+05   -4.43869e+04   -5.76076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22405e+04   -4.77034e+06    9.38223e+05   -3.83212e+06   -3.71747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.01238e+02   -8.56323e+00    5.06273e-06

           Step           Time
       28120000    56240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79924e+03    2.60801e+04    1.78375e+04    1.69468e+03   -4.21422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22682e+03    1.50726e+05    7.92057e+05   -4.43854e+04   -5.76450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24249e+04   -4.77426e+06    9.34816e+05   -3.83944e+06   -3.71733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.01225e+02   -6.51738e+01    4.69076e-06

           Step           Time
       28125000    56250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46117e+03    2.60197e+04    1.75527e+04    1.63379e+03   -4.31025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95965e+03    1.50718e+05    7.94486e+05   -4.43727e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20238e+04   -4.77823e+06    9.35430e+05   -3.84280e+06   -3.71742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12582e+02   -2.01110e+02   -8.06586e+01    4.87200e-06

           Step           Time
       28130000    56260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64281e+03    2.63235e+04    1.73434e+04    1.58342e+03   -4.21167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17111e+03    1.50005e+05    7.96480e+05   -4.44351e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21759e+04   -4.77372e+06    9.38128e+05   -3.83559e+06   -3.71742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.01676e+02    1.71004e+01    4.85387e-06

           Step           Time
       28135000    56270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28897e+03    2.59900e+04    1.78499e+04    1.57230e+03   -4.29119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09877e+03    1.50166e+05    7.99161e+05   -4.44084e+04   -5.77559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21904e+04   -4.77997e+06    9.35404e+05   -3.84457e+06   -3.71734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.01434e+02    1.50216e+01    4.76902e-06

Writing checkpoint, step 28137100 at Mon Mar 25 15:06:56 2024


           Step           Time
       28140000    56280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22202e+03    2.64809e+04    1.73914e+04    1.57548e+03   -4.29961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23458e+03    1.50090e+05    7.96026e+05   -4.43948e+04   -5.77004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20701e+04   -4.77764e+06    9.35222e+05   -3.84242e+06   -3.71732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.01311e+02    1.45578e+01    4.91473e-06

           Step           Time
       28145000    56290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55002e+03    2.63625e+04    1.77292e+04    1.65197e+03   -4.29560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26507e+03    1.50562e+05    7.96685e+05   -4.44278e+04   -5.76964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22018e+04   -4.77535e+06    9.36565e+05   -3.83879e+06   -3.71727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.01609e+02    3.25531e+01    4.77552e-06

           Step           Time
       28150000    56300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53296e+03    2.62755e+04    1.74748e+04    1.62626e+03   -4.23446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09787e+03    1.50621e+05    7.97704e+05   -4.44544e+04   -5.77095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22453e+04   -4.77606e+06    9.36085e+05   -3.83998e+06   -3.71731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01850e+02    4.30144e+01    4.80672e-06

           Step           Time
       28155000    56310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63434e+03    2.59125e+04    1.77274e+04    1.68603e+03   -4.29499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05579e+03    1.50717e+05    7.96085e+05   -4.43673e+04   -5.76966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21508e+04   -4.77636e+06    9.35221e+05   -3.84114e+06   -3.71731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.01061e+02   -3.16075e+01    4.87159e-06

           Step           Time
       28160000    56320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54926e+03    2.64500e+04    1.75252e+04    1.72922e+03   -4.29227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10875e+03    1.49944e+05    7.96775e+05   -4.44079e+04   -5.77052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22568e+04   -4.77688e+06    9.36747e+05   -3.84013e+06   -3.71728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01429e+02    1.15148e+01    4.84412e-06

           Step           Time
       28165000    56330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68140e+03    2.62040e+04    1.75127e+04    1.56006e+03   -4.22377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18242e+03    1.50817e+05    7.96417e+05   -4.44169e+04   -5.77127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21101e+04   -4.77743e+06    9.33488e+05   -3.84394e+06   -3.71729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11933e+02   -2.01511e+02    3.98686e+00    4.71850e-06

           Step           Time
       28170000    56340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52742e+03    2.64907e+04    1.76671e+04    1.61009e+03   -4.34353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09420e+03    1.50089e+05    7.96930e+05   -4.44022e+04   -5.77008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20265e+04   -4.77639e+06    9.36941e+05   -3.83945e+06   -3.71725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.01377e+02   -1.39204e+01    4.89567e-06

           Step           Time
       28175000    56350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79179e+03    2.57831e+04    1.77733e+04    1.62733e+03   -4.31211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04692e+03    1.50018e+05    7.97958e+05   -4.44300e+04   -5.77398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20001e+04   -4.77973e+06    9.34679e+05   -3.84505e+06   -3.71727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.01629e+02   -1.44949e+01    4.79390e-06

           Step           Time
       28180000    56360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52126e+03    2.56631e+04    1.76936e+04    1.59969e+03   -4.22300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33213e+03    1.50108e+05    7.97722e+05   -4.43942e+04   -5.77568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22679e+04   -4.78139e+06    9.36077e+05   -3.84531e+06   -3.71730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.01305e+02   -1.65325e+01    4.94328e-06

           Step           Time
       28185000    56370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15053e+03    2.64584e+04    1.78233e+04    1.57873e+03   -4.21677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24083e+03    1.49930e+05    7.99164e+05   -4.44357e+04   -5.77309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17976e+04   -4.77760e+06    9.36085e+05   -3.84151e+06   -3.71720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.01681e+02    3.97099e+01    4.84404e-06

           Step           Time
       28190000    56380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34012e+03    2.57982e+04    1.76955e+04    1.64338e+03   -4.19709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03501e+03    1.50285e+05    8.01887e+05   -4.44420e+04   -5.77500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21224e+04   -4.77683e+06    9.33989e+05   -3.84284e+06   -3.71720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12100e+02   -2.01738e+02    7.63107e+01    4.74814e-06

           Step           Time
       28195000    56390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29214e+03    2.58562e+04    1.75147e+04    1.68725e+03   -4.17309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11777e+03    1.50249e+05    7.98145e+05   -4.44086e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23904e+04   -4.77630e+06    9.35988e+05   -3.84031e+06   -3.71719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.01435e+02    2.89323e+01    4.80710e-06

           Step           Time
       28200000    56400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54804e+03    2.60317e+04    1.76910e+04    1.64372e+03   -4.35674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08293e+03    1.50032e+05    7.93594e+05   -4.43829e+04   -5.76951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21686e+04   -4.77946e+06    9.34696e+05   -3.84476e+06   -3.71722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.01202e+02   -7.37395e+01    4.89193e-06

           Step           Time
       28205000    56410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49916e+03    2.61460e+04    1.77103e+04    1.51393e+03   -4.31602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13918e+03    1.49998e+05    7.98002e+05   -4.43357e+04   -5.76795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21985e+04   -4.77339e+06    9.35702e+05   -3.83769e+06   -3.71718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.00775e+02    1.51460e+01    4.87033e-06

           Step           Time
       28210000    56420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41518e+03    2.67439e+04    1.77624e+04    1.59808e+03   -4.18916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08935e+03    1.50118e+05    7.96908e+05   -4.43920e+04   -5.76997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22513e+04   -4.77567e+06    9.38323e+05   -3.83734e+06   -3.71715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.01284e+02    2.79774e+01    4.85575e-06

           Step           Time
       28215000    56430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36091e+03    2.59223e+04    1.76449e+04    1.58078e+03   -4.24607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25346e+03    1.50520e+05    7.96368e+05   -4.44544e+04   -5.77122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23177e+04   -4.77795e+06    9.37716e+05   -3.84023e+06   -3.71716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.01851e+02    5.49360e+01    4.84616e-06

           Step           Time
       28220000    56440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48488e+03    2.61660e+04    1.76969e+04    1.67662e+03   -4.38319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16995e+03    1.50449e+05    7.96781e+05   -4.44674e+04   -5.76985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19411e+04   -4.77634e+06    9.35588e+05   -3.84075e+06   -3.71716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.01968e+02    4.28284e+01    4.83229e-06

           Step           Time
       28225000    56450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59345e+03    2.62055e+04    1.78012e+04    1.54317e+03   -4.24625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14151e+03    1.50261e+05    7.95494e+05   -4.43683e+04   -5.76853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18271e+04   -4.77628e+06    9.38138e+05   -3.83814e+06   -3.71712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.01070e+02   -2.62514e+01    4.82071e-06

           Step           Time
       28230000    56460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66445e+03    2.62334e+04    1.74313e+04    1.52236e+03   -4.25855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04309e+03    1.50850e+05    7.97279e+05   -4.44387e+04   -5.77147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23328e+04   -4.77681e+06    9.36866e+05   -3.83994e+06   -3.71714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.01708e+02   -9.91649e+00    4.92226e-06

           Step           Time
       28235000    56470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19674e+03    2.60159e+04    1.78518e+04    1.59467e+03   -4.26411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28383e+03    1.50780e+05    7.93984e+05   -4.44720e+04   -5.76849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21838e+04   -4.77734e+06    9.36700e+05   -3.84064e+06   -3.71710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.02010e+02    1.21026e+01    4.80322e-06

           Step           Time
       28240000    56480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35445e+03    2.60584e+04    1.77100e+04    1.59311e+03   -4.20654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10651e+03    1.50892e+05    7.95749e+05   -4.43390e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18974e+04   -4.77760e+06    9.34833e+05   -3.84277e+06   -3.71711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.00805e+02   -4.73639e+01    4.96948e-06

           Step           Time
       28245000    56490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39540e+03    2.63692e+04    1.76546e+04    1.67335e+03   -4.27758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08327e+03    1.50550e+05    7.94432e+05   -4.44161e+04   -5.76800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20773e+04   -4.77646e+06    9.37388e+05   -3.83907e+06   -3.71712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.01503e+02   -2.68942e+01    4.91155e-06

           Step           Time
       28250000    56500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55435e+03    2.61684e+04    1.75075e+04    1.55548e+03   -4.20848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05292e+03    1.50408e+05    7.94222e+05   -4.43540e+04   -5.76694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20761e+04   -4.77595e+06    9.36330e+05   -3.83962e+06   -3.71708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.00940e+02   -4.99928e+01    4.81738e-06

           Step           Time
       28255000    56510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28444e+03    2.59265e+04    1.77753e+04    1.63865e+03   -4.31573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30040e+03    1.51294e+05    7.95550e+05   -4.44221e+04   -5.77126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20623e+04   -4.77817e+06    9.36870e+05   -3.84130e+06   -3.71708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.01558e+02    9.85155e+00    4.95233e-06

           Step           Time
       28260000    56520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49683e+03    2.60160e+04    1.79170e+04    1.65899e+03   -4.20362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17095e+03    1.50874e+05    7.96621e+05   -4.43724e+04   -5.77075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22214e+04   -4.77635e+06    9.36308e+05   -3.84004e+06   -3.71708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.01107e+02   -5.04457e+00    4.93744e-06

           Step           Time
       28265000    56530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52712e+03    2.56694e+04    1.75403e+04    1.58463e+03   -4.25335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14967e+03    1.50992e+05    7.94300e+05   -4.44087e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18266e+04   -4.77828e+06    9.35391e+05   -3.84289e+06   -3.71699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.01436e+02   -5.20620e+01    4.93377e-06

           Step           Time
       28270000    56540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40896e+03    2.57611e+04    1.75680e+04    1.54381e+03   -4.24308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15081e+03    1.51050e+05    7.97608e+05   -4.44210e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21137e+04   -4.77813e+06    9.37720e+05   -3.84041e+06   -3.71700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.01547e+02    2.86509e+01    4.91371e-06

           Step           Time
       28275000    56550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38554e+03    2.58608e+04    1.77798e+04    1.64788e+03   -4.16495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16736e+03    1.50495e+05    7.96745e+05   -4.44179e+04   -5.77060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20935e+04   -4.77701e+06    9.34780e+05   -3.84223e+06   -3.71693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.01519e+02   -1.08979e+01    4.83111e-06

           Step           Time
       28280000    56560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55608e+03    2.62401e+04    1.77453e+04    1.57110e+03   -4.24594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09462e+03    1.50157e+05    7.97138e+05   -4.43821e+04   -5.76901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18116e+04   -4.77532e+06    9.33483e+05   -3.84184e+06   -3.71688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.01196e+02    4.07262e+00    4.71582e-06

           Step           Time
       28285000    56570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43171e+03    2.65212e+04    1.77363e+04    1.54576e+03   -4.36129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13331e+03    1.50233e+05    7.96475e+05   -4.44321e+04   -5.77055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18717e+04   -4.77739e+06    9.33430e+05   -3.84396e+06   -3.71683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11913e+02   -2.01648e+02    1.03704e+01    4.78617e-06

           Step           Time
       28290000    56580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51988e+03    2.63490e+04    1.76334e+04    1.52781e+03   -4.20805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05621e+03    1.50717e+05    7.98349e+05   -4.44089e+04   -5.77261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22420e+04   -4.77684e+06    9.36936e+05   -3.83990e+06   -3.71683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.01438e+02    4.91269e+01    4.98199e-06

           Step           Time
       28295000    56590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63518e+03    2.58247e+04    1.74017e+04    1.58547e+03   -4.19230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96923e+03    1.50319e+05    7.99001e+05   -4.44450e+04   -5.77671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20850e+04   -4.78153e+06    9.35835e+05   -3.84569e+06   -3.71688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.01765e+02    4.00417e+00    4.78593e-06

           Step           Time
       28300000    56600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10017e+03    2.62605e+04    1.76820e+04    1.60497e+03   -4.33999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23044e+03    1.51078e+05    7.97140e+05   -4.44363e+04   -5.77402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21501e+04   -4.77955e+06    9.35143e+05   -3.84441e+06   -3.71677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.01686e+02    2.72590e+01    4.84546e-06

           Step           Time
       28305000    56610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52136e+03    2.63451e+04    1.76541e+04    1.59225e+03   -4.25333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99647e+03    1.50643e+05    7.94774e+05   -4.44023e+04   -5.76727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20530e+04   -4.77535e+06    9.35936e+05   -3.83941e+06   -3.71679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.01378e+02   -3.54403e+01    4.94709e-06

           Step           Time
       28310000    56620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22854e+03    2.58993e+04    1.76006e+04    1.66659e+03   -4.28252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01990e+03    1.50233e+05    7.96881e+05   -4.44106e+04   -5.77374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22347e+04   -4.78067e+06    9.36224e+05   -3.84444e+06   -3.71679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.01454e+02   -1.41384e+01    4.81645e-06

           Step           Time
       28315000    56630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68879e+03    2.58850e+04    1.76710e+04    1.51666e+03   -4.26798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11890e+03    1.50148e+05    8.00028e+05   -4.44545e+04   -5.77446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20791e+04   -4.77804e+06    9.34947e+05   -3.84310e+06   -3.71669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.01852e+02    5.64073e+01    4.69656e-06

           Step           Time
       28320000    56640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24284e+03    2.64222e+04    1.76044e+04    1.53923e+03   -4.16955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20829e+03    1.50109e+05    7.99975e+05   -4.43902e+04   -5.77582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19724e+04   -4.77931e+06    9.38590e+05   -3.84072e+06   -3.71680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.01269e+02    4.96760e+01    4.75418e-06

Writing checkpoint, step 28321700 at Mon Mar 25 15:21:56 2024


           Step           Time
       28325000    56650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25585e+03    2.62017e+04    1.78533e+04    1.66075e+03   -4.20650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14048e+03    1.50669e+05    7.98185e+05   -4.44394e+04   -5.77155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19709e+04   -4.77626e+06    9.37969e+05   -3.83829e+06   -3.71677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.01714e+02    4.00076e+01    4.69967e-06

           Step           Time
       28330000    56660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65668e+03    2.64412e+04    1.75201e+04    1.56659e+03   -4.25727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02060e+03    1.50571e+05    8.00705e+05   -4.44397e+04   -5.77267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21624e+04   -4.77472e+06    9.38564e+05   -3.83616e+06   -3.71669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.01717e+02    7.11181e+01    4.88523e-06

           Step           Time
       28335000    56670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41547e+03    2.62109e+04    1.78673e+04    1.65148e+03   -4.27316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03022e+03    1.50218e+05    7.99720e+05   -4.44146e+04   -5.77420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18457e+04   -4.77793e+06    9.35346e+05   -3.84258e+06   -3.71664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.01489e+02    3.79089e+01    4.71582e-06

           Step           Time
       28340000    56680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54295e+03    2.61402e+04    1.77507e+04    1.60311e+03   -4.31670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93973e+03    1.50453e+05    7.99132e+05   -4.43698e+04   -5.77200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20774e+04   -4.77605e+06    9.38998e+05   -3.83705e+06   -3.71670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.01084e+02    5.27519e+00    4.84116e-06

           Step           Time
       28345000    56690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32395e+03    2.61336e+04    1.77868e+04    1.61895e+03   -4.31332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15780e+03    1.50419e+05    7.94695e+05   -4.44488e+04   -5.76814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22237e+04   -4.77654e+06    9.38705e+05   -3.83784e+06   -3.71666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.01800e+02   -2.79570e+01    4.71973e-06

           Step           Time
       28350000    56700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42950e+03    2.61581e+04    1.78546e+04    1.66279e+03   -4.23588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04485e+03    1.51019e+05    7.91003e+05   -4.43478e+04   -5.76155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22757e+04   -4.77269e+06    9.35324e+05   -3.83736e+06   -3.71662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.00885e+02   -9.03400e+01    4.83499e-06

           Step           Time
       28355000    56710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49555e+03    2.59416e+04    1.76073e+04    1.53226e+03   -4.22407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12824e+03    1.50319e+05    7.96418e+05   -4.44833e+04   -5.77102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21139e+04   -4.77818e+06    9.34591e+05   -3.84358e+06   -3.71659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.02112e+02    1.57941e+01    4.90321e-06

           Step           Time
       28360000    56720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67358e+03    2.55473e+04    1.76870e+04    1.56336e+03   -4.27912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28676e+03    1.51018e+05    7.93499e+05   -4.44354e+04   -5.76575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25050e+04   -4.77469e+06    9.37782e+05   -3.83691e+06   -3.71655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01678e+02   -3.38661e+01    4.90204e-06

           Step           Time
       28365000    56730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31981e+03    2.60657e+04    1.76964e+04    1.67345e+03   -4.32155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16225e+03    1.50513e+05    7.93817e+05   -4.43720e+04   -5.76610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20264e+04   -4.77552e+06    9.34070e+05   -3.84145e+06   -3.71661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.01104e+02   -9.64331e+00    4.79936e-06

           Step           Time
       28370000    56740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50208e+03    2.64023e+04    1.76483e+04    1.47766e+03   -4.33552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07749e+03    1.50550e+05    7.97227e+05   -4.44486e+04   -5.77146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18883e+04   -4.77747e+06    9.38278e+05   -3.83919e+06   -3.71654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.01798e+02    4.34057e+01    4.87533e-06

           Step           Time
       28375000    56750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39078e+03    2.62237e+04    1.76588e+04    1.65707e+03   -4.29857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15444e+03    1.50475e+05    7.96719e+05   -4.43848e+04   -5.76817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21176e+04   -4.77445e+06    9.34943e+05   -3.83951e+06   -3.71650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.01220e+02   -7.43195e-01    4.91961e-06

           Step           Time
       28380000    56760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31877e+03    2.57681e+04    1.76762e+04    1.57150e+03   -4.27385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14549e+03    1.50603e+05    7.96345e+05   -4.44241e+04   -5.77296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20922e+04   -4.78014e+06    9.37782e+05   -3.84235e+06   -3.71659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.01575e+02   -1.82887e+01    4.96748e-06

           Step           Time
       28385000    56770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13550e+03    2.59410e+04    1.75737e+04    1.70975e+03   -4.41393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23438e+03    1.50917e+05    7.94868e+05   -4.44384e+04   -5.76857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20969e+04   -4.77694e+06    9.31830e+05   -3.84511e+06   -3.71647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.01705e+02   -4.73022e-04    4.74521e-06

           Step           Time
       28390000    56780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21519e+03    2.55389e+04    1.76037e+04    1.70484e+03   -4.17359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24809e+03    1.50406e+05    7.98630e+05   -4.44352e+04   -5.77606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20000e+04   -4.78132e+06    9.38155e+05   -3.84317e+06   -3.71648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.01676e+02    3.05635e+01    4.87681e-06

           Step           Time
       28395000    56790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62878e+03    2.55694e+04    1.76734e+04    1.55154e+03   -4.27899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11147e+03    1.50557e+05    7.97541e+05   -4.44517e+04   -5.77468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20985e+04   -4.78068e+06    9.38411e+05   -3.84227e+06   -3.71649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.01826e+02    1.09542e+01    4.93603e-06

           Step           Time
       28400000    56800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47262e+03    2.64755e+04    1.77920e+04    1.65833e+03   -4.18777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02579e+03    1.50247e+05    7.97077e+05   -4.44158e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21538e+04   -4.77620e+06    9.37616e+05   -3.83859e+06   -3.71642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.01500e+02    1.07654e+01    4.78713e-06

           Step           Time
       28405000    56810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67808e+03    2.59748e+04    1.76977e+04    1.57719e+03   -4.27909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01440e+03    1.50195e+05    7.95199e+05   -4.43968e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20211e+04   -4.77706e+06    9.33352e+05   -3.84370e+06   -3.71644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.01328e+02   -4.04108e+01    4.91848e-06

           Step           Time
       28410000    56820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39451e+03    2.62595e+04    1.75940e+04    1.58510e+03   -4.31386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35424e+03    1.50198e+05    7.97143e+05   -4.43818e+04   -5.77085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21820e+04   -4.77684e+06    9.36704e+05   -3.84014e+06   -3.71639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.01193e+02    3.27208e+01    4.80084e-06

           Step           Time
       28415000    56830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51474e+03    2.60224e+04    1.77693e+04    1.61608e+03   -4.36878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96777e+03    1.49737e+05    7.94567e+05   -4.43958e+04   -5.76493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23372e+04   -4.77417e+06    9.34330e+05   -3.83984e+06   -3.71641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.01319e+02   -1.71880e+01    4.74577e-06

           Step           Time
       28420000    56840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68108e+03    2.58896e+04    1.78889e+04    1.63076e+03   -4.23431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10530e+03    1.50232e+05    7.95233e+05   -4.44028e+04   -5.76928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23763e+04   -4.77688e+06    9.40031e+05   -3.83685e+06   -3.71646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.01383e+02   -2.61318e+01    4.82101e-06

           Step           Time
       28425000    56850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50864e+03    2.60703e+04    1.76689e+04    1.63458e+03   -4.30898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22969e+03    1.50175e+05    7.96820e+05   -4.44536e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19419e+04   -4.78004e+06    9.38021e+05   -3.84202e+06   -3.71640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.01843e+02    1.90873e+01    4.77775e-06

           Step           Time
       28430000    56860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58738e+03    2.58501e+04    1.76410e+04    1.63849e+03   -4.39190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19604e+03    1.49955e+05    7.96101e+05   -4.43437e+04   -5.76776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22869e+04   -4.77524e+06    9.35193e+05   -3.84005e+06   -3.71632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.00847e+02    1.23907e+00    4.84081e-06

           Step           Time
       28435000    56870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54874e+03    2.63047e+04    1.76647e+04    1.61172e+03   -4.29207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17799e+03    1.50142e+05    7.96776e+05   -4.44365e+04   -5.76739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24156e+04   -4.77348e+06    9.35887e+05   -3.83759e+06   -3.71631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.01688e+02    2.21686e+01    4.88723e-06

           Step           Time
       28440000    56880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09698e+03    2.62677e+04    1.77264e+04    1.59553e+03   -4.27856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30581e+03    1.50431e+05    7.95218e+05   -4.44442e+04   -5.77018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19671e+04   -4.77829e+06    9.37207e+05   -3.84108e+06   -3.71636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.01758e+02    4.33995e+01    4.80259e-06

           Step           Time
       28445000    56890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55197e+03    2.61824e+04    1.76250e+04    1.64002e+03   -4.34164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02902e+03    1.50637e+05    7.99083e+05   -4.44346e+04   -5.77591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20866e+04   -4.77985e+06    9.38013e+05   -3.84184e+06   -3.71630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.01671e+02    2.47270e+01    4.72218e-06

           Step           Time
       28450000    56900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57750e+03    2.63110e+04    1.79960e+04    1.56475e+03   -4.32379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03890e+03    1.49445e+05    7.96831e+05   -4.43984e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21017e+04   -4.77806e+06    9.38495e+05   -3.83956e+06   -3.71628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.01343e+02    1.51602e+00    4.81590e-06

           Step           Time
       28455000    56910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51385e+03    2.61078e+04    1.75333e+04    1.59454e+03   -4.10039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21237e+03    1.50693e+05    7.96012e+05   -4.43995e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20715e+04   -4.77551e+06    9.35628e+05   -3.83988e+06   -3.71622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.01352e+02    1.13185e+00    4.83051e-06

           Step           Time
       28460000    56920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10214e+03    2.59026e+04    1.76527e+04    1.67333e+03   -4.14215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21087e+03    1.50501e+05    7.97208e+05   -4.44258e+04   -5.77007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19494e+04   -4.77644e+06    9.35808e+05   -3.84063e+06   -3.71625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.01591e+02    1.55885e+01    4.92060e-06

           Step           Time
       28465000    56930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55747e+03    2.63792e+04    1.76163e+04    1.68399e+03   -4.24041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07625e+03    1.50128e+05    7.98160e+05   -4.43995e+04   -5.77333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23946e+04   -4.77797e+06    9.38739e+05   -3.83923e+06   -3.71622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.01352e+02    1.34664e+01    4.75005e-06

           Step           Time
       28470000    56940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53027e+03    2.56994e+04    1.75860e+04    1.47828e+03   -4.31615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13284e+03    1.51050e+05    7.99868e+05   -4.44429e+04   -5.77619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23316e+04   -4.77927e+06    9.35704e+05   -3.84357e+06   -3.71615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.01746e+02    6.08903e+01    4.93123e-06

           Step           Time
       28475000    56950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75244e+03    2.61529e+04    1.75504e+04    1.68459e+03   -4.19382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15383e+03    1.49907e+05    7.93350e+05   -4.43842e+04   -5.76123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20124e+04   -4.77124e+06    9.40019e+05   -3.83122e+06   -3.71618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14115e+02   -2.01214e+02   -1.54871e+01    4.90639e-06

           Step           Time
       28480000    56960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20352e+03    2.66358e+04    1.76049e+04    1.62444e+03   -4.23152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07896e+03    1.49997e+05    7.96038e+05   -4.44275e+04   -5.76875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20787e+04   -4.77615e+06    9.35012e+05   -3.84113e+06   -3.71618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.01607e+02   -1.04902e+01    4.92511e-06

           Step           Time
       28485000    56970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51158e+03    2.65407e+04    1.76246e+04    1.56605e+03   -4.34072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01090e+03    1.49839e+05    7.98701e+05   -4.43878e+04   -5.77086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24987e+04   -4.77530e+06    9.38718e+05   -3.83658e+06   -3.71618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.01247e+02    3.02233e+01    4.81540e-06

           Step           Time
       28490000    56980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57138e+03    2.56054e+04    1.74945e+04    1.66553e+03   -4.22664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26469e+03    1.50586e+05    7.97318e+05   -4.44209e+04   -5.77533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21958e+04   -4.78128e+06    9.35335e+05   -3.84594e+06   -3.71618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.01546e+02   -9.46338e+00    4.82124e-06

           Step           Time
       28495000    56990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41848e+03    2.60919e+04    1.77731e+04    1.63172e+03   -4.27813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30399e+03    1.49934e+05    7.93931e+05   -4.44427e+04   -5.76859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20098e+04   -4.77821e+06    9.37403e+05   -3.84081e+06   -3.71613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.01744e+02   -1.56677e+01    4.80951e-06

           Step           Time
       28500000    57000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44289e+03    2.61420e+04    1.75171e+04    1.70929e+03   -4.20881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98857e+03    1.50475e+05    7.97062e+05   -4.43637e+04   -5.77049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23006e+04   -4.77642e+06    9.36372e+05   -3.84005e+06   -3.71613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.01029e+02   -2.59008e+01    4.68620e-06

           Step           Time
       28505000    57010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13448e+03    2.69863e+04    1.76403e+04    1.66956e+03   -4.14372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13666e+03    1.49692e+05    7.95790e+05   -4.44009e+04   -5.76802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20784e+04   -4.77544e+06    9.36337e+05   -3.83910e+06   -3.71606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.01366e+02    2.73303e+00    4.74589e-06

           Step           Time
       28510000    57020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54321e+03    2.60725e+04    1.75348e+04    1.66473e+03   -4.29877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14366e+03    1.50350e+05    7.97367e+05   -4.45140e+04   -5.77384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20313e+04   -4.77994e+06    9.36590e+05   -3.84335e+06   -3.71605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.02391e+02    1.16831e+01    4.72443e-06

           Step           Time
       28515000    57030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25099e+03    2.60460e+04    1.75732e+04    1.65478e+03   -4.23988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13914e+03    1.50308e+05    7.99485e+05   -4.44239e+04   -5.77361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21786e+04   -4.77764e+06    9.34290e+05   -3.84335e+06   -3.71601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12201e+02   -2.01574e+02    4.97107e+01    4.86136e-06

Writing checkpoint, step 28515200 at Mon Mar 25 15:36:56 2024


           Step           Time
       28520000    57040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16917e+03    2.62026e+04    1.75509e+04    1.63228e+03   -4.25121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15274e+03    1.50975e+05    7.97046e+05   -4.43750e+04   -5.76874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20740e+04   -4.77457e+06    9.38989e+05   -3.83558e+06   -3.71611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.01131e+02    5.39339e+01    4.80214e-06

           Step           Time
       28525000    57050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35280e+03    2.61002e+04    1.77191e+04    1.63298e+03   -4.15247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19112e+03    1.51014e+05    7.95550e+05   -4.44020e+04   -5.76662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24482e+04   -4.77317e+06    9.36555e+05   -3.83661e+06   -3.71601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.01375e+02   -7.41728e+00    4.76480e-06

           Step           Time
       28530000    57060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28234e+03    2.60342e+04    1.76524e+04    1.62699e+03   -4.24483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16692e+03    1.50765e+05    7.95650e+05   -4.44105e+04   -5.76815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25528e+04   -4.77508e+06    9.37466e+05   -3.83761e+06   -3.71600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.01452e+02   -8.92494e+00    5.00142e-06

           Step           Time
       28535000    57070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31114e+03    2.62065e+04    1.75499e+04    1.63198e+03   -4.24387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06810e+03    1.51020e+05    7.97536e+05   -4.44547e+04   -5.77552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20657e+04   -4.78083e+06    9.37091e+05   -3.84374e+06   -3.71600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.01853e+02    1.67340e+01    4.71170e-06

           Step           Time
       28540000    57080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52653e+03    2.60004e+04    1.75126e+04    1.56112e+03   -4.18024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26478e+03    1.50505e+05    7.95376e+05   -4.44122e+04   -5.76670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22894e+04   -4.77426e+06    9.37594e+05   -3.83667e+06   -3.71596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.01468e+02    1.33072e+01    4.88086e-06

           Step           Time
       28545000    57090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66839e+03    2.55709e+04    1.75773e+04    1.52870e+03   -4.20749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07832e+03    1.51165e+05    7.92846e+05   -4.44144e+04   -5.76985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21049e+04   -4.77993e+06    9.34864e+05   -3.84507e+06   -3.71597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.01488e+02   -5.78859e+01    4.75363e-06

           Step           Time
       28550000    57100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33530e+03    2.59669e+04    1.76066e+04    1.65114e+03   -4.20504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02442e+03    1.51283e+05    7.98065e+05   -4.44459e+04   -5.77167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21945e+04   -4.77619e+06    9.36983e+05   -3.83921e+06   -3.71599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.01773e+02    6.54125e+01    4.78931e-06

           Step           Time
       28555000    57110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18987e+03    2.58434e+04    1.75920e+04    1.67809e+03   -4.14152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12000e+03    1.51075e+05    7.95947e+05   -4.44350e+04   -5.76751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22755e+04   -4.77436e+06    9.36008e+05   -3.83835e+06   -3.71589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.01674e+02    8.02242e+00    4.82256e-06

           Step           Time
       28560000    57120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29766e+03    2.62693e+04    1.77457e+04    1.56147e+03   -4.20478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25901e+03    1.50156e+05    7.97602e+05   -4.44572e+04   -5.77363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24419e+04   -4.77896e+06    9.38715e+05   -3.84025e+06   -3.71593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.01876e+02    2.30478e+01    4.89247e-06

           Step           Time
       28565000    57130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43193e+03    2.60904e+04    1.75627e+04    1.61168e+03   -4.20687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10991e+03    1.50918e+05    7.95953e+05   -4.43971e+04   -5.76736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24129e+04   -4.77387e+06    9.34776e+05   -3.83909e+06   -3.71589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.01331e+02    1.50845e+01    4.80462e-06

           Step           Time
       28570000    57140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65659e+03    2.58500e+04    1.76625e+04    1.61822e+03   -4.24028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26638e+03    1.50702e+05    7.94173e+05   -4.43673e+04   -5.76587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20686e+04   -4.77448e+06    9.39189e+05   -3.83529e+06   -3.71588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.01061e+02   -3.68135e+01    4.84613e-06

           Step           Time
       28575000    57150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60503e+03    2.58113e+04    1.76251e+04    1.63385e+03   -4.26926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11060e+03    1.50914e+05    7.92655e+05   -4.44106e+04   -5.76617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23032e+04   -4.77619e+06    9.34785e+05   -3.84141e+06   -3.71584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.01453e+02   -8.15764e+01    4.84994e-06

           Step           Time
       28580000    57160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50108e+03    2.58707e+04    1.75551e+04    1.61073e+03   -4.28717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98377e+03    1.50085e+05    7.93309e+05   -4.44061e+04   -5.76806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21562e+04   -4.77868e+06    9.35120e+05   -3.84356e+06   -3.71586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.01413e+02   -8.02276e+01    4.73445e-06

           Step           Time
       28585000    57170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76452e+03    2.61977e+04    1.77297e+04    1.62945e+03   -4.35859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10665e+03    1.50698e+05    7.91967e+05   -4.43851e+04   -5.75942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23958e+04   -4.76968e+06    9.39408e+05   -3.83027e+06   -3.71583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13911e+02   -2.01222e+02   -6.05205e+01    5.01424e-06

           Step           Time
       28590000    57180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64654e+03    2.60370e+04    1.74749e+04    1.74526e+03   -4.21988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06002e+03    1.50460e+05    7.99122e+05   -4.44700e+04   -5.77367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22331e+04   -4.77758e+06    9.36880e+05   -3.84070e+06   -3.71577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.01992e+02    3.79894e+01    4.83826e-06

           Step           Time
       28595000    57190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50331e+03    2.61873e+04    1.75616e+04    1.57483e+03   -4.30081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23865e+03    1.50996e+05    7.98928e+05   -4.44046e+04   -5.77412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21251e+04   -4.77771e+06    9.36118e+05   -3.84159e+06   -3.71571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.01399e+02    5.96672e+01    4.78114e-06

           Step           Time
       28600000    57200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47449e+03    2.59128e+04    1.77250e+04    1.62239e+03   -4.27065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09996e+03    1.50872e+05    7.98248e+05   -4.43711e+04   -5.76823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25472e+04   -4.77237e+06    9.34381e+05   -3.83799e+06   -3.71575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.01095e+02    4.33432e+01    4.98197e-06

           Step           Time
       28605000    57210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55110e+03    2.61192e+04    1.76240e+04    1.58070e+03   -4.30176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05233e+03    1.50488e+05    7.98211e+05   -4.43676e+04   -5.77224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22134e+04   -4.77707e+06    9.36518e+05   -3.84055e+06   -3.71570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.01064e+02    2.76608e+00    4.85614e-06

           Step           Time
       28610000    57220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57699e+03    2.63676e+04    1.75825e+04    1.63997e+03   -4.35636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20174e+03    1.49916e+05    7.96434e+05   -4.43865e+04   -5.76854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19587e+04   -4.77560e+06    9.38383e+05   -3.83722e+06   -3.71573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.01235e+02    7.72441e+00    4.72676e-06

           Step           Time
       28615000    57230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41309e+03    2.61993e+04    1.76771e+04    1.67428e+03   -4.30938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10664e+03    1.50686e+05    7.96176e+05   -4.43580e+04   -5.77189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22549e+04   -4.77837e+06    9.35895e+05   -3.84248e+06   -3.71567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.00977e+02   -4.75198e+01    5.08439e-06

           Step           Time
       28620000    57240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87204e+03    2.61440e+04    1.76396e+04    1.59883e+03   -4.31469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17839e+03    1.50468e+05    7.99238e+05   -4.43294e+04   -5.77034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23185e+04   -4.77353e+06    9.38511e+05   -3.83501e+06   -3.71567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.00718e+02    2.51922e+01    5.04522e-06

           Step           Time
       28625000    57250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33866e+03    2.58387e+04    1.74909e+04    1.61863e+03   -4.36818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03366e+03    1.50776e+05    7.90108e+05   -4.43425e+04   -5.76285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22770e+04   -4.77608e+06    9.34648e+05   -3.84143e+06   -3.71567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.00836e+02   -1.40130e+02    4.78112e-06

           Step           Time
       28630000    57260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12667e+03    2.55971e+04    1.76524e+04    1.65563e+03   -4.29951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24602e+03    1.51308e+05    7.95998e+05   -4.43634e+04   -5.77194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19367e+04   -4.77908e+06    9.34324e+05   -3.84476e+06   -3.71565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.01026e+02   -9.60255e+00    4.86242e-06

           Step           Time
       28635000    57270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35691e+03    2.61095e+04    1.74591e+04    1.57107e+03   -4.23659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10919e+03    1.50866e+05    7.95787e+05   -4.43969e+04   -5.76956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23325e+04   -4.77660e+06    9.36153e+05   -3.84045e+06   -3.71564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.01329e+02    3.81572e+00    4.88356e-06

           Step           Time
       28640000    57280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40742e+03    2.61487e+04    1.78516e+04    1.62392e+03   -4.37565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22135e+03    1.50515e+05    7.97408e+05   -4.44127e+04   -5.77094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18768e+04   -4.77667e+06    9.36861e+05   -3.83981e+06   -3.71558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.01472e+02    3.08058e+01    4.82602e-06

           Step           Time
       28645000    57290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59509e+03    2.59512e+04    1.74972e+04    1.56966e+03   -4.33018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04686e+03    1.50093e+05    7.97809e+05   -4.43776e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22286e+04   -4.77503e+06    9.37297e+05   -3.83773e+06   -3.71562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.01154e+02    6.80733e+00    4.91828e-06

           Step           Time
       28650000    57300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25316e+03    2.60740e+04    1.75478e+04    1.59367e+03   -4.36271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22772e+03    1.50945e+05    7.92585e+05   -4.43303e+04   -5.76527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21341e+04   -4.77560e+06    9.36433e+05   -3.83917e+06   -3.71560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.00726e+02   -4.79581e+01    4.83662e-06

           Step           Time
       28655000    57310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59896e+03    2.60691e+04    1.76577e+04    1.51017e+03   -4.30115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20420e+03    1.50512e+05    7.98348e+05   -4.44158e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22814e+04   -4.77504e+06    9.36662e+05   -3.83838e+06   -3.71551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.01500e+02    2.54479e+01    4.75329e-06

           Step           Time
       28660000    57320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31450e+03    2.59762e+04    1.75807e+04    1.71851e+03   -4.26779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07837e+03    1.50727e+05    7.94840e+05   -4.44017e+04   -5.76882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19710e+04   -4.77728e+06    9.39573e+05   -3.83771e+06   -3.71560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13966e+02   -2.01373e+02   -2.01827e+01    4.93797e-06

           Step           Time
       28665000    57330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58183e+03    2.64087e+04    1.78999e+04    1.64520e+03   -4.36571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94911e+03    1.50740e+05    7.97931e+05   -4.44338e+04   -5.77199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24433e+04   -4.77619e+06    9.36959e+05   -3.83923e+06   -3.71548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.01664e+02    2.23516e+01    4.70853e-06

           Step           Time
       28670000    57340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52887e+03    2.65893e+04    1.76055e+04    1.64002e+03   -4.35310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15309e+03    1.51083e+05    7.92677e+05   -4.43889e+04   -5.76504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23124e+04   -4.77419e+06    9.37202e+05   -3.83699e+06   -3.71548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.01256e+02   -3.24770e+01    4.76497e-06

           Step           Time
       28675000    57350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34366e+03    2.67240e+04    1.76521e+04    1.55450e+03   -4.35459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07923e+03    1.51174e+05    8.02539e+05   -4.44141e+04   -5.77927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17636e+04   -4.77920e+06    9.38709e+05   -3.84050e+06   -3.71542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.01485e+02    7.19245e+01    4.75047e-06

           Step           Time
       28680000    57360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46573e+03    2.59547e+04    1.76775e+04    1.60537e+03   -4.13030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11550e+03    1.51010e+05    7.96532e+05   -4.43845e+04   -5.76747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21244e+04   -4.77350e+06    9.37376e+05   -3.83613e+06   -3.71547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.01217e+02   -1.31032e+00    4.86176e-06

           Step           Time
       28685000    57370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44771e+03    2.58205e+04    1.76161e+04    1.54938e+03   -4.38903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23376e+03    1.51438e+05    7.95816e+05   -4.43709e+04   -5.76540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23021e+04   -4.77193e+06    9.35213e+05   -3.83672e+06   -3.71547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.01094e+02    1.45935e+00    4.79571e-06

           Step           Time
       28690000    57380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37191e+03    2.63001e+04    1.76750e+04    1.56185e+03   -4.13677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22250e+03    1.51033e+05    7.94992e+05   -4.44152e+04   -5.77015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22671e+04   -4.77728e+06    9.36430e+05   -3.84085e+06   -3.71538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.01495e+02   -1.26305e+01    4.82613e-06

           Step           Time
       28695000    57390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64247e+03    2.56585e+04    1.74811e+04    1.71990e+03   -4.32035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08196e+03    1.51169e+05    7.96907e+05   -4.43397e+04   -5.77198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24593e+04   -4.77752e+06    9.36849e+05   -3.84067e+06   -3.71540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.00811e+02   -2.87100e+01    4.78349e-06

           Step           Time
       28700000    57400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44016e+03    2.60836e+04    1.75345e+04    1.65106e+03   -4.40124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05051e+03    1.51045e+05    7.94819e+05   -4.43815e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20071e+04   -4.77496e+06    9.37855e+05   -3.83710e+06   -3.71544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.01189e+02   -1.39067e+01    4.84605e-06

           Step           Time
       28705000    57410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48583e+03    2.61762e+04    1.76439e+04    1.60052e+03   -4.32659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09084e+03    1.50472e+05    7.93359e+05   -4.43619e+04   -5.76813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22694e+04   -4.77772e+06    9.32857e+05   -3.84487e+06   -3.71535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.01012e+02   -6.40008e+01    4.75157e-06

           Step           Time
       28710000    57420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68558e+03    2.60744e+04    1.74455e+04    1.45938e+03   -4.25345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15004e+03    1.51218e+05    7.97860e+05   -4.44379e+04   -5.77071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23471e+04   -4.77516e+06    9.38465e+05   -3.83670e+06   -3.71535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.01700e+02    5.81256e+01    4.79162e-06

           Step           Time
       28715000    57430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49186e+03    2.59713e+04    1.75661e+04    1.62005e+03   -4.23868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25585e+03    1.50686e+05    7.97368e+05   -4.43894e+04   -5.77634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23138e+04   -4.78170e+06    9.36460e+05   -3.84524e+06   -3.71530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.01261e+02   -1.51433e+01    4.84176e-06

Writing checkpoint, step 28715100 at Mon Mar 25 15:51:59 2024


           Step           Time
       28720000    57440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59025e+03    2.65372e+04    1.75250e+04    1.52353e+03   -4.29604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17435e+03    1.50448e+05    7.96786e+05   -4.44444e+04   -5.77051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22597e+04   -4.77641e+06    9.36331e+05   -3.84007e+06   -3.71532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.01759e+02    3.15049e+01    4.94852e-06

           Step           Time
       28725000    57450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45242e+03    2.58345e+04    1.75546e+04    1.58404e+03   -4.33779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11540e+03    1.50340e+05    7.93034e+05   -4.43576e+04   -5.76635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22205e+04   -4.77691e+06    9.37386e+05   -3.83952e+06   -3.71526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.00973e+02   -4.39256e+01    4.77276e-06

           Step           Time
       28730000    57460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41721e+03    2.61156e+04    1.76651e+04    1.53830e+03   -4.22627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10829e+03    1.50954e+05    7.93323e+05   -4.44244e+04   -5.76772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20275e+04   -4.77722e+06    9.36141e+05   -3.84108e+06   -3.71533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.01578e+02   -7.20797e+01    4.89902e-06

           Step           Time
       28735000    57470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75081e+03    2.59860e+04    1.76555e+04    1.59254e+03   -4.23063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05011e+03    1.50272e+05    7.94102e+05   -4.44260e+04   -5.76548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22926e+04   -4.77444e+06    9.37706e+05   -3.83673e+06   -3.71528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.01593e+02   -2.77316e+01    4.78019e-06

           Step           Time
       28740000    57480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19230e+03    2.60841e+04    1.77236e+04    1.65533e+03   -4.38471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08702e+03    1.50435e+05    7.98907e+05   -4.44732e+04   -5.77525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18640e+04   -4.78016e+06    9.33060e+05   -3.84710e+06   -3.71527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.02021e+02    5.14142e+01    4.85827e-06

           Step           Time
       28745000    57490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58729e+03    2.65902e+04    1.75900e+04    1.57411e+03   -4.40462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11255e+03    1.50196e+05    7.93855e+05   -4.43955e+04   -5.76704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21971e+04   -4.77614e+06    9.37823e+05   -3.83831e+06   -3.71525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.01317e+02   -3.55596e+01    4.89169e-06

           Step           Time
       28750000    57500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43439e+03    2.62425e+04    1.78128e+04    1.58610e+03   -4.34994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14163e+03    1.50470e+05    8.01239e+05   -4.43867e+04   -5.77497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20383e+04   -4.77675e+06    9.36325e+05   -3.84042e+06   -3.71521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.01237e+02    7.33320e+01    4.78400e-06

           Step           Time
       28755000    57510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53967e+03    2.58584e+04    1.75118e+04    1.54527e+03   -4.40885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02153e+03    1.50900e+05    7.96859e+05   -4.44011e+04   -5.77193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19421e+04   -4.77856e+06    9.35168e+05   -3.84339e+06   -3.71521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.01367e+02   -1.72446e+01    4.69791e-06

           Step           Time
       28760000    57520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44822e+03    2.60131e+04    1.75448e+04    1.58538e+03   -4.21763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26713e+03    1.51184e+05    7.98376e+05   -4.43377e+04   -5.76921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24095e+04   -4.77294e+06    9.39083e+05   -3.83386e+06   -3.71524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.00793e+02    7.71353e+01    4.85062e-06

           Step           Time
       28765000    57530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36519e+03    2.58110e+04    1.78006e+04    1.67442e+03   -4.28436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01640e+03    1.50853e+05    7.93253e+05   -4.43957e+04   -5.76703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21033e+04   -4.77683e+06    9.36220e+05   -3.84061e+06   -3.71522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.01318e+02   -4.10192e+01    4.82322e-06

           Step           Time
       28770000    57540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37610e+03    2.57123e+04    1.75143e+04    1.53544e+03   -4.21756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06397e+03    1.50617e+05    7.97285e+05   -4.43001e+04   -5.77084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21910e+04   -4.77706e+06    9.35145e+05   -3.84192e+06   -3.71517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.00453e+02   -1.98611e+01    4.89084e-06

           Step           Time
       28775000    57550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69509e+03    2.63217e+04    1.77401e+04    1.61590e+03   -4.31159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07844e+03    1.50197e+05    7.93462e+05   -4.44110e+04   -5.76196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22954e+04   -4.77128e+06    9.35717e+05   -3.83556e+06   -3.71506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.01457e+02   -4.39177e+01    4.79047e-06

           Step           Time
       28780000    57560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29782e+03    2.62122e+04    1.77225e+04    1.57388e+03   -4.24449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05757e+03    1.50198e+05    7.97435e+05   -4.44384e+04   -5.77105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20113e+04   -4.77722e+06    9.34324e+05   -3.84290e+06   -3.71506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12213e+02   -2.01705e+02   -1.20374e+01    4.72984e-06

           Step           Time
       28785000    57570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33666e+03    2.61356e+04    1.77187e+04    1.62867e+03   -4.37493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25988e+03    1.50807e+05    7.99291e+05   -4.44311e+04   -5.77219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22785e+04   -4.77554e+06    9.39797e+05   -3.83574e+06   -3.71506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.01639e+02    6.86297e+01    4.94556e-06

           Step           Time
       28790000    57580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47273e+03    2.58631e+04    1.73532e+04    1.50598e+03   -4.36342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08530e+03    1.50645e+05    7.93274e+05   -4.43984e+04   -5.77022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20975e+04   -4.78069e+06    9.35014e+05   -3.84567e+06   -3.71512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.01343e+02   -9.00307e+01    4.87985e-06

           Step           Time
       28795000    57590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45510e+03    2.60103e+04    1.74693e+04    1.64071e+03   -4.20910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03536e+03    1.50019e+05    7.99182e+05   -4.44951e+04   -5.77788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23323e+04   -4.78244e+06    9.37432e+05   -3.84501e+06   -3.71511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.02220e+02    1.79183e+01    4.83098e-06

           Step           Time
       28800000    57600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12933e+03    2.64661e+04    1.77629e+04    1.64482e+03   -4.24672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33185e+03    1.50646e+05    7.94561e+05   -4.43632e+04   -5.76836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23975e+04   -4.77603e+06    9.39239e+05   -3.83679e+06   -3.71504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.01024e+02    2.59868e+01    4.93270e-06

           Step           Time
       28805000    57610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66100e+03    2.61762e+04    1.77113e+04    1.57476e+03   -4.26874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28202e+03    1.50859e+05    7.95248e+05   -4.44354e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23333e+04   -4.77193e+06    9.37227e+05   -3.83470e+06   -3.71496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.01678e+02    2.11503e+01    4.94614e-06

           Step           Time
       28810000    57620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07990e+03    2.60442e+04    1.76082e+04    1.57138e+03   -4.17455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17454e+03    1.50807e+05    7.98510e+05   -4.43954e+04   -5.77262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23874e+04   -4.77701e+06    9.34653e+05   -3.84236e+06   -3.71493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.01316e+02    2.55374e+01    4.85504e-06

           Step           Time
       28815000    57630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56307e+03    2.62363e+04    1.78612e+04    1.54798e+03   -4.41184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31541e+03    1.50592e+05    7.94539e+05   -4.44063e+04   -5.76676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21119e+04   -4.77481e+06    9.35802e+05   -3.83901e+06   -3.71488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.01414e+02   -1.90343e+01    4.75951e-06

           Step           Time
       28820000    57640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57477e+03    2.58567e+04    1.78255e+04    1.76967e+03   -4.29889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12552e+03    1.50652e+05    7.96721e+05   -4.44241e+04   -5.76883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20025e+04   -4.77503e+06    9.35326e+05   -3.83970e+06   -3.71485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.01575e+02    1.75975e+01    4.75503e-06

           Step           Time
       28825000    57650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52334e+03    2.59167e+04    1.76151e+04    1.53379e+03   -4.21539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05648e+03    1.49913e+05    7.95112e+05   -4.43464e+04   -5.76996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20593e+04   -4.77879e+06    9.35299e+05   -3.84349e+06   -3.71493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.00872e+02   -6.09683e+01    4.75062e-06

           Step           Time
       28830000    57660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48195e+03    2.59976e+04    1.75202e+04    1.58166e+03   -4.30386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00769e+03    1.50224e+05    7.92420e+05   -4.44149e+04   -5.76629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21454e+04   -4.77763e+06    9.34397e+05   -3.84323e+06   -3.71488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.01492e+02   -9.02259e+01    4.85187e-06

           Step           Time
       28835000    57670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63737e+03    2.56906e+04    1.76151e+04    1.59620e+03   -4.38319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27521e+03    1.51251e+05    7.96873e+05   -4.43959e+04   -5.77175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22994e+04   -4.77729e+06    9.37430e+05   -3.83986e+06   -3.71488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.01320e+02    3.64319e+00    4.69222e-06

           Step           Time
       28840000    57680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55380e+03    2.63625e+04    1.77406e+04    1.54131e+03   -4.28847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07619e+03    1.51074e+05    7.95888e+05   -4.44652e+04   -5.77050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20450e+04   -4.77697e+06    9.37801e+05   -3.83917e+06   -3.71483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.01948e+02    6.39937e+00    4.71090e-06

           Step           Time
       28845000    57690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25041e+03    2.63838e+04    1.74127e+04    1.58248e+03   -4.22857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02425e+03    1.50871e+05    7.93648e+05   -4.43767e+04   -5.76547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23958e+04   -4.77451e+06    9.36477e+05   -3.83803e+06   -3.71486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.01146e+02   -2.68596e+01    4.67476e-06

           Step           Time
       28850000    57700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64179e+03    2.59551e+04    1.76236e+04    1.58424e+03   -4.37219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03308e+03    1.50984e+05    7.96864e+05   -4.43568e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.25056e+04   -4.77876e+06    9.39436e+05   -3.83932e+06   -3.71483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.00966e+02   -2.56730e+01    4.75882e-06

           Step           Time
       28855000    57710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63835e+03    2.59237e+04    1.75941e+04    1.71158e+03   -4.23816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12833e+03    1.50734e+05    7.97007e+05   -4.43866e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20484e+04   -4.77680e+06    9.38490e+05   -3.83832e+06   -3.71480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.01236e+02   -7.29135e+00    4.75876e-06

           Step           Time
       28860000    57720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63474e+03    2.57461e+04    1.76980e+04    1.56176e+03   -4.30054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07003e+03    1.50616e+05    7.95997e+05   -4.44284e+04   -5.77035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20425e+04   -4.77771e+06    9.35977e+05   -3.84174e+06   -3.71477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.01615e+02   -4.91060e+00    4.92569e-06

           Step           Time
       28865000    57730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58387e+03    2.58538e+04    1.72604e+04    1.51821e+03   -4.27617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16736e+03    1.50909e+05    7.98483e+05   -4.44079e+04   -5.77348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22694e+04   -4.77812e+06    9.35564e+05   -3.84255e+06   -3.71478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.01428e+02    7.92049e+00    4.87970e-06

           Step           Time
       28870000    57740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42251e+03    2.56027e+04    1.77935e+04    1.61848e+03   -4.27951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13709e+03    1.51412e+05    7.94968e+05   -4.43581e+04   -5.76614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19525e+04   -4.77387e+06    9.35564e+05   -3.83830e+06   -3.71476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.00978e+02   -3.72431e+01    4.84125e-06

           Step           Time
       28875000    57750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25896e+03    2.59071e+04    1.76260e+04    1.62615e+03   -4.26497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06163e+03    1.51024e+05    7.95442e+05   -4.44025e+04   -5.76940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21200e+04   -4.77700e+06    9.36130e+05   -3.84087e+06   -3.71474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.01379e+02   -1.99812e+01    4.88073e-06

           Step           Time
       28880000    57760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13864e+03    2.59000e+04    1.77740e+04    1.63346e+03   -4.21167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10343e+03    1.51210e+05    7.97466e+05   -4.43922e+04   -5.77165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23598e+04   -4.77667e+06    9.37032e+05   -3.83964e+06   -3.71469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.01286e+02    3.22564e+01    4.80661e-06

           Step           Time
       28885000    57770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34063e+03    2.59844e+04    1.75070e+04    1.54574e+03   -4.18426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09263e+03    1.50907e+05    7.98734e+05   -4.43812e+04   -5.77544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21227e+04   -4.77977e+06    9.37958e+05   -3.84181e+06   -3.71469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.01187e+02    1.85793e+01    4.83000e-06

           Step           Time
       28890000    57780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55918e+03    2.56166e+04    1.77257e+04    1.68632e+03   -4.30113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07425e+03    1.51082e+05    7.91750e+05   -4.43694e+04   -5.76538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24010e+04   -4.77616e+06    9.35400e+05   -3.84076e+06   -3.71463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.01080e+02   -8.42218e+01    4.74524e-06

           Step           Time
       28895000    57790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61572e+03    2.60999e+04    1.76759e+04    1.73112e+03   -4.16762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16488e+03    1.50379e+05    7.93621e+05   -4.44203e+04   -5.76702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22176e+04   -4.77610e+06    9.37573e+05   -3.83853e+06   -3.71460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.01541e+02   -4.44853e+01    4.91969e-06

           Step           Time
       28900000    57800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64219e+03    2.58819e+04    1.75933e+04    1.53338e+03   -4.36133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00490e+03    1.51092e+05    7.95965e+05   -4.44198e+04   -5.77143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21519e+04   -4.77834e+06    9.37551e+05   -3.84079e+06   -3.71461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.01537e+02   -4.82449e+01    4.88200e-06

           Step           Time
       28905000    57810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75533e+03    2.62567e+04    1.79140e+04    1.65318e+03   -4.28113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13240e+03    1.49901e+05    7.97046e+05   -4.43424e+04   -5.76738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21709e+04   -4.77317e+06    9.36051e+05   -3.83712e+06   -3.71456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.00835e+02    3.26751e+01    4.74363e-06

           Step           Time
       28910000    57820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51787e+03    2.61319e+04    1.76295e+04    1.64126e+03   -4.23072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01838e+03    1.50668e+05    7.97660e+05   -4.44343e+04   -5.77096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19766e+04   -4.77638e+06    9.33283e+05   -3.84310e+06   -3.71456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11864e+02   -2.01668e+02    2.39340e+01    4.73260e-06

Writing checkpoint, step 28912400 at Mon Mar 25 16:06:56 2024


           Step           Time
       28915000    57830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72122e+03    2.61658e+04    1.77564e+04    1.68837e+03   -4.34905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06821e+03    1.51055e+05    7.92299e+05   -4.43908e+04   -5.76061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21237e+04   -4.77048e+06    9.37749e+05   -3.83273e+06   -3.71455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.01274e+02   -2.87024e+01    4.89778e-06

           Step           Time
       28920000    57840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51853e+03    2.62189e+04    1.75138e+04    1.67730e+03   -4.29690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99602e+03    1.50903e+05    7.94893e+05   -4.44532e+04   -5.76819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19888e+04   -4.77623e+06    9.37637e+05   -3.83859e+06   -3.71450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.01839e+02   -2.57753e+01    4.80245e-06

           Step           Time
       28925000    57850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70941e+03    2.60443e+04    1.74748e+04    1.61927e+03   -4.28156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17290e+03    1.50479e+05    7.94580e+05   -4.44274e+04   -5.76856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19602e+04   -4.77723e+06    9.37778e+05   -3.83945e+06   -3.71450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.01606e+02   -5.51139e+01    4.75766e-06

           Step           Time
       28930000    57860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51835e+03    2.58597e+04    1.76202e+04    1.68956e+03   -4.22755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12775e+03    1.50434e+05    7.90518e+05   -4.43854e+04   -5.76431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21423e+04   -4.77701e+06    9.35979e+05   -3.84103e+06   -3.71452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.01225e+02   -1.22378e+02    4.75672e-06

           Step           Time
       28935000    57870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37593e+03    2.55921e+04    1.76400e+04    1.61500e+03   -4.38187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05841e+03    1.50874e+05    7.99502e+05   -4.44661e+04   -5.77442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19472e+04   -4.77866e+06    9.36087e+05   -3.84257e+06   -3.71450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.01957e+02    6.04582e+01    4.84332e-06

           Step           Time
       28940000    57880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49470e+03    2.55220e+04    1.76721e+04    1.59348e+03   -4.23186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14386e+03    1.51121e+05    7.97233e+05   -4.43890e+04   -5.77307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24742e+04   -4.77844e+06    9.39412e+05   -3.83903e+06   -3.71451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13913e+02   -2.01258e+02   -1.88765e+00    4.83233e-06

           Step           Time
       28945000    57890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39064e+03    2.58638e+04    1.78201e+04    1.60967e+03   -4.34055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06863e+03    1.51301e+05    7.95463e+05   -4.43490e+04   -5.77016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24353e+04   -4.77689e+06    9.34802e+05   -3.84209e+06   -3.71444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.00895e+02   -3.14836e+01    4.82445e-06

           Step           Time
       28950000    57900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40097e+03    2.62695e+04    1.77518e+04    1.70897e+03   -4.41152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22503e+03    1.51079e+05    8.00945e+05   -4.44452e+04   -5.77649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20213e+04   -4.77794e+06    9.37669e+05   -3.84028e+06   -3.71438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.01767e+02    9.92174e+01    4.68522e-06

           Step           Time
       28955000    57910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56400e+03    2.63655e+04    1.76598e+04    1.56633e+03   -4.32668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06266e+03    1.50432e+05    7.98856e+05   -4.44326e+04   -5.77256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22366e+04   -4.77658e+06    9.39585e+05   -3.83699e+06   -3.71436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13970e+02   -2.01653e+02    3.36700e+01    4.78988e-06

           Step           Time
       28960000    57920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54103e+03    2.60619e+04    1.77649e+04    1.55912e+03   -4.32379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03990e+03    1.50992e+05    7.93894e+05   -4.43728e+04   -5.76852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19929e+04   -4.77737e+06    9.35945e+05   -3.84143e+06   -3.71435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.01111e+02   -5.46598e+01    4.76977e-06

           Step           Time
       28965000    57930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54942e+03    2.65949e+04    1.74092e+04    1.55591e+03   -4.30646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03477e+03    1.50632e+05    7.93972e+05   -4.43020e+04   -5.76744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21676e+04   -4.77613e+06    9.34882e+05   -3.84125e+06   -3.71427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.00470e+02   -6.74257e+01    4.70308e-06

           Step           Time
       28970000    57940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27512e+03    2.63192e+04    1.77813e+04    1.66040e+03   -4.33386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18945e+03    1.50661e+05    7.95711e+05   -4.44060e+04   -5.76999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22316e+04   -4.77691e+06    9.38146e+05   -3.83876e+06   -3.71436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.01412e+02    1.27480e+00    4.77816e-06

           Step           Time
       28975000    57950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43276e+03    2.62198e+04    1.77378e+04    1.57295e+03   -4.38963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22409e+03    1.50348e+05    7.95586e+05   -4.44375e+04   -5.77303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18498e+04   -4.78088e+06    9.34786e+05   -3.84610e+06   -3.71427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.01697e+02    2.12138e+01    4.57488e-06

           Step           Time
       28980000    57960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64984e+03    2.61219e+04    1.77728e+04    1.60771e+03   -4.41831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99460e+03    1.50597e+05    7.96028e+05   -4.44307e+04   -5.77120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19197e+04   -4.77835e+06    9.37474e+05   -3.84088e+06   -3.71420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.01636e+02   -2.18370e+01    4.75976e-06

           Step           Time
       28985000    57970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41345e+03    2.64414e+04    1.76687e+04    1.67829e+03   -4.16234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02746e+03    1.50751e+05    7.96490e+05   -4.44130e+04   -5.77055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23494e+04   -4.77631e+06    9.36377e+05   -3.83993e+06   -3.71421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.01475e+02    1.10797e+01    4.82025e-06

           Step           Time
       28990000    57980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55253e+03    2.58747e+04    1.76315e+04    1.67826e+03   -4.29810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22293e+03    1.50719e+05    7.99263e+05   -4.44460e+04   -5.77503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20908e+04   -4.77874e+06    9.35479e+05   -3.84326e+06   -3.71425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.01774e+02    3.37605e+01    4.72369e-06

           Step           Time
       28995000    57990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18850e+03    2.59815e+04    1.77872e+04    1.55444e+03   -4.28304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19258e+03    1.51171e+05    7.99228e+05   -4.44818e+04   -5.77649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21211e+04   -4.78003e+06    9.35087e+05   -3.84495e+06   -3.71418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.02099e+02    6.82169e+01    4.61037e-06

           Step           Time
       29000000    58000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75459e+03    2.58859e+04    1.77850e+04    1.58686e+03   -4.31657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01424e+03    1.50845e+05    8.00764e+05   -4.44575e+04   -5.77525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21204e+04   -4.77726e+06    9.37374e+05   -3.83989e+06   -3.71422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.01878e+02    5.66799e+01    4.79881e-06

           Step           Time
       29005000    58010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55281e+03    2.58598e+04    1.77574e+04    1.58533e+03   -4.31761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13011e+03    1.51443e+05    7.96686e+05   -4.44596e+04   -5.77053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21695e+04   -4.77613e+06    9.34883e+05   -3.84124e+06   -3.71416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.01897e+02    3.04582e+00    4.71519e-06

           Step           Time
       29010000    58020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56237e+03    2.58923e+04    1.78158e+04    1.67128e+03   -4.24610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11592e+03    1.51157e+05    7.97183e+05   -4.43609e+04   -5.77116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21149e+04   -4.77626e+06    9.37721e+05   -3.83854e+06   -3.71419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.01004e+02    7.10588e+00    4.70540e-06

           Step           Time
       29015000    58030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15340e+03    2.59907e+04    1.75262e+04    1.59718e+03   -4.20992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16987e+03    1.51103e+05    7.94741e+05   -4.44250e+04   -5.76903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20573e+04   -4.77732e+06    9.33685e+05   -3.84364e+06   -3.71417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.01584e+02   -1.03443e+01    4.68358e-06

           Step           Time
       29020000    58040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36269e+03    2.66438e+04    1.75703e+04    1.65762e+03   -4.12365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14050e+03    1.50631e+05    7.93658e+05   -4.43675e+04   -5.76171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24139e+04   -4.77012e+06    9.37697e+05   -3.83242e+06   -3.71414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.01063e+02    1.14444e+01    4.68600e-06

           Step           Time
       29025000    58050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72045e+03    2.61082e+04    1.76622e+04    1.54019e+03   -4.29624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06297e+03    1.50491e+05    7.95420e+05   -4.43726e+04   -5.76666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22032e+04   -4.77412e+06    9.36681e+05   -3.83744e+06   -3.71417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.01109e+02   -3.37012e+01    4.80860e-06

           Step           Time
       29030000    58060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38712e+03    2.61895e+04    1.73939e+04    1.68161e+03   -4.35517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03141e+03    1.50792e+05    7.95273e+05   -4.43892e+04   -5.76851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20433e+04   -4.77646e+06    9.35582e+05   -3.84088e+06   -3.71414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.01260e+02   -3.65002e+00    4.79147e-06

           Step           Time
       29035000    58070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39460e+03    2.67286e+04    1.75505e+04    1.55482e+03   -4.21523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07126e+03    1.50393e+05    7.97998e+05   -4.43531e+04   -5.77100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.17536e+04   -4.77612e+06    9.38197e+05   -3.83793e+06   -3.71406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.00932e+02    5.51718e+00    4.79103e-06

           Step           Time
       29040000    58080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46021e+03    2.61159e+04    1.75034e+04    1.62751e+03   -4.24111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10082e+03    1.50452e+05    7.93449e+05   -4.44265e+04   -5.76586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23389e+04   -4.77548e+06    9.38514e+05   -3.83697e+06   -3.71414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.01598e+02   -4.57757e+01    4.88993e-06

           Step           Time
       29045000    58090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81879e+03    2.63229e+04    1.75764e+04    1.51837e+03   -4.24316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03072e+03    1.50372e+05    7.95367e+05   -4.43403e+04   -5.76277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23891e+04   -4.76996e+06    9.35409e+05   -3.83455e+06   -3.71407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.00817e+02   -3.42541e+01    4.77013e-06

           Step           Time
       29050000    58100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48654e+03    2.59626e+04    1.77834e+04    1.58507e+03   -4.32059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17036e+03    1.50666e+05    7.98297e+05   -4.43755e+04   -5.77042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20564e+04   -4.77511e+06    9.37163e+05   -3.83795e+06   -3.71407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.01135e+02    3.96120e+01    4.74762e-06

           Step           Time
       29055000    58110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26029e+03    2.59344e+04    1.75165e+04    1.60091e+03   -4.30453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02844e+03    1.50820e+05    7.98869e+05   -4.44029e+04   -5.77497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24253e+04   -4.77922e+06    9.38126e+05   -3.84109e+06   -3.71410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.01384e+02    1.56022e+01    4.67013e-06

           Step           Time
       29060000    58120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54296e+03    2.62542e+04    1.74855e+04    1.61207e+03   -4.19684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22702e+03    1.50706e+05    7.98332e+05   -4.43916e+04   -5.77077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23060e+04   -4.77490e+06    9.35749e+05   -3.83915e+06   -3.71402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.01281e+02    3.14520e+01    4.94633e-06

           Step           Time
       29065000    58130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64003e+03    2.61094e+04    1.76891e+04    1.63227e+03   -4.20559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03658e+03    1.50484e+05    7.98147e+05   -4.44382e+04   -5.77322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20120e+04   -4.77811e+06    9.38766e+05   -3.83935e+06   -3.71407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.01704e+02    1.06426e+01    4.66951e-06

           Step           Time
       29070000    58140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67093e+03    2.59904e+04    1.75986e+04    1.56352e+03   -4.29116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11801e+03    1.50711e+05    7.93851e+05   -4.43787e+04   -5.76911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22384e+04   -4.77804e+06    9.36803e+05   -3.84124e+06   -3.71405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.01164e+02   -7.68489e+01    4.74416e-06

           Step           Time
       29075000    58150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47813e+03    2.60652e+04    1.76916e+04    1.67354e+03   -4.30920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15375e+03    1.50636e+05    7.99126e+05   -4.44743e+04   -5.77403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.27517e+04   -4.77724e+06    9.38399e+05   -3.83884e+06   -3.71401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.02031e+02    3.50640e+01    4.86898e-06

           Step           Time
       29080000    58160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65863e+03    2.65325e+04    1.75696e+04    1.60690e+03   -4.21384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12275e+03    1.51015e+05    7.95982e+05   -4.43968e+04   -5.76680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23697e+04   -4.77255e+06    9.36747e+05   -3.83581e+06   -3.71397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.01328e+02   -1.38317e+01    4.82550e-06

           Step           Time
       29085000    58170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54764e+03    2.58168e+04    1.77527e+04    1.53221e+03   -4.32962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09026e+03    1.50968e+05    7.96259e+05   -4.43393e+04   -5.77098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20141e+04   -4.77767e+06    9.35450e+05   -3.84222e+06   -3.71391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.00808e+02   -4.38637e+01    4.75826e-06

           Step           Time
       29090000    58180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50184e+03    2.60592e+04    1.74756e+04    1.52917e+03   -4.31047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05173e+03    1.50459e+05    7.94097e+05   -4.43310e+04   -5.76574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22063e+04   -4.77500e+06    9.35027e+05   -3.83997e+06   -3.71391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.00733e+02   -5.47944e+01    4.87726e-06

           Step           Time
       29095000    58190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50600e+03    2.59954e+04    1.75186e+04    1.56994e+03   -4.22940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11700e+03    1.50725e+05    7.97063e+05   -4.44316e+04   -5.77097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22862e+04   -4.77686e+06    9.35550e+05   -3.84131e+06   -3.71392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.01644e+02    2.92048e+01    4.61998e-06

           Step           Time
       29100000    58200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78250e+03    2.58973e+04    1.77409e+04    1.60681e+03   -4.17355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03650e+03    1.50972e+05    7.95999e+05   -4.44345e+04   -5.76917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22679e+04   -4.77547e+06    9.35784e+05   -3.83969e+06   -3.71386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.01670e+02    1.62302e+01    4.72009e-06

Writing checkpoint, step 29103600 at Mon Mar 25 16:21:56 2024


           Step           Time
       29105000    58210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62399e+03    2.59739e+04    1.77610e+04    1.61713e+03   -4.24842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05192e+03    1.50465e+05    7.98620e+05   -4.44263e+04   -5.77441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24652e+04   -4.77851e+06    9.35414e+05   -3.84310e+06   -3.71389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.01595e+02    1.67047e+01    4.60472e-06

           Step           Time
       29110000    58220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45213e+03    2.60180e+04    1.77631e+04    1.56995e+03   -4.33755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13791e+03    1.50480e+05    7.95724e+05   -4.44226e+04   -5.76949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20530e+04   -4.77705e+06    9.38403e+05   -3.83865e+06   -3.71395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13575e+02   -2.01562e+02   -2.20354e+01    4.90950e-06

           Step           Time
       29115000    58230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41983e+03    2.63382e+04    1.78106e+04    1.63452e+03   -4.33302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09838e+03    1.50595e+05    7.95174e+05   -4.43896e+04   -5.77037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21810e+04   -4.77784e+06    9.38555e+05   -3.83929e+06   -3.71388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.01263e+02   -4.82138e+01    4.78524e-06

           Step           Time
       29120000    58240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.97137e+03    2.59179e+04    1.78259e+04    1.65007e+03   -4.34500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95415e+03    1.49811e+05    7.96830e+05   -4.44395e+04   -5.76968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21202e+04   -4.77639e+06    9.35356e+05   -3.84103e+06   -3.71383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.01715e+02   -7.94724e+00    4.74154e-06

           Step           Time
       29125000    58250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48968e+03    2.65982e+04    1.76623e+04    1.54461e+03   -4.20922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10304e+03    1.49951e+05    7.96836e+05   -4.42653e+04   -5.77115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22947e+04   -4.77714e+06    9.40308e+05   -3.83683e+06   -3.71380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14212e+02   -2.00138e+02   -5.63821e+01    4.85491e-06

           Step           Time
       29130000    58260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30147e+03    2.57723e+04    1.75887e+04    1.51561e+03   -4.22962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15907e+03    1.50691e+05    7.96061e+05   -4.44063e+04   -5.76839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22094e+04   -4.77572e+06    9.34642e+05   -3.84108e+06   -3.71383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.01414e+02    3.95251e+01    4.73484e-06

           Step           Time
       29135000    58270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20882e+03    2.63242e+04    1.76074e+04    1.68500e+03   -4.21453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23977e+03    1.49934e+05    7.96061e+05   -4.43886e+04   -5.77165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20668e+04   -4.77913e+06    9.36432e+05   -3.84270e+06   -3.71382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.01254e+02   -8.76334e+00    4.78884e-06

           Step           Time
       29140000    58280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62380e+03    2.58588e+04    1.76703e+04    1.50893e+03   -4.24331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20426e+03    1.50488e+05    7.91358e+05   -4.44912e+04   -5.76507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21971e+04   -4.77689e+06    9.36289e+05   -3.84061e+06   -3.71374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.02184e+02   -2.26647e+01    4.86092e-06

           Step           Time
       29145000    58290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35657e+03    2.60387e+04    1.75414e+04    1.55179e+03   -4.25703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03477e+03    1.50713e+05    7.96258e+05   -4.43990e+04   -5.76975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23709e+04   -4.77655e+06    9.35225e+05   -3.84132e+06   -3.71379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.01348e+02   -3.05765e+00    5.03919e-06

           Step           Time
       29150000    58300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44303e+03    2.58791e+04    1.76604e+04    1.63893e+03   -4.30969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27132e+03    1.50451e+05    7.98700e+05   -4.44586e+04   -5.77378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21604e+04   -4.77834e+06    9.34776e+05   -3.84357e+06   -3.71370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.01889e+02    3.08501e+01    4.96215e-06

           Step           Time
       29155000    58310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28301e+03    2.60608e+04    1.75753e+04    1.57895e+03   -4.16965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14840e+03    1.50084e+05    7.96149e+05   -4.43594e+04   -5.76884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23460e+04   -4.77614e+06    9.38237e+05   -3.83791e+06   -3.71372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.00990e+02    1.22955e+01    4.84045e-06

           Step           Time
       29160000    58320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71666e+03    2.60953e+04    1.76741e+04    1.63367e+03   -4.34905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03490e+03    1.50453e+05    7.94040e+05   -4.44192e+04   -5.76550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.24273e+04   -4.77420e+06    9.33331e+05   -3.84087e+06   -3.71366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11880e+02   -2.01531e+02   -4.18129e+01    4.81217e-06

           Step           Time
       29165000    58330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62871e+03    2.59871e+04    1.75003e+04    1.52580e+03   -4.34868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22595e+03    1.50841e+05    7.97234e+05   -4.43773e+04   -5.77339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21400e+04   -4.77903e+06    9.37079e+05   -3.84195e+06   -3.71371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.01152e+02   -1.93683e+01    4.78951e-06

           Step           Time
       29170000    58340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39681e+03    2.61301e+04    1.76039e+04    1.55939e+03   -4.11593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20322e+03    1.50401e+05    7.96990e+05   -4.43701e+04   -5.76769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20588e+04   -4.77383e+06    9.36427e+05   -3.83741e+06   -3.71371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.01087e+02    2.90637e+01    5.00780e-06

           Step           Time
       29175000    58350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45319e+03    2.61809e+04    1.74586e+04    1.53917e+03   -4.21421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04201e+03    1.50671e+05    7.95757e+05   -4.44736e+04   -5.77445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20644e+04   -4.78197e+06    9.35562e+05   -3.84641e+06   -3.71368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.02025e+02    2.83928e+00    4.79092e-06

           Step           Time
       29180000    58360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72965e+03    2.62488e+04    1.77718e+04    1.60168e+03   -4.22703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17624e+03    1.49826e+05    7.97879e+05   -4.43715e+04   -5.76767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21722e+04   -4.77286e+06    9.35228e+05   -3.83763e+06   -3.71366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.01099e+02    1.22792e+01    4.80878e-06

           Step           Time
       29185000    58370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61782e+03    2.59124e+04    1.75166e+04    1.61680e+03   -4.24467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18422e+03    1.50547e+05    7.96912e+05   -4.44112e+04   -5.77011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22389e+04   -4.77622e+06    9.34378e+05   -3.84184e+06   -3.71366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.01458e+02    2.04481e+01    4.85826e-06

           Step           Time
       29190000    58380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59652e+03    2.63386e+04    1.76908e+04    1.63807e+03   -4.24439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12520e+03    1.50290e+05    7.98192e+05   -4.43560e+04   -5.77001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21056e+04   -4.77464e+06    9.38936e+05   -3.83570e+06   -3.71362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.00958e+02    9.51239e+00    4.92774e-06

           Step           Time
       29195000    58390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49819e+03    2.56673e+04    1.78686e+04    1.68143e+03   -4.31979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13997e+03    1.50526e+05    7.97060e+05   -4.44395e+04   -5.77657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21725e+04   -4.78272e+06    9.37922e+05   -3.84480e+06   -3.71363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01716e+02   -8.85405e+00    4.91228e-06

           Step           Time
       29200000    58400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45203e+03    2.60914e+04    1.77065e+04    1.58910e+03   -4.27642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11008e+03    1.50059e+05    7.95481e+05   -4.44186e+04   -5.76554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.19753e+04   -4.77378e+06    9.36754e+05   -3.83702e+06   -3.71366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.01526e+02    3.68449e+00    4.82260e-06

           Step           Time
       29205000    58410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44881e+03    2.63037e+04    1.77250e+04    1.64378e+03   -4.33384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05787e+03    1.50568e+05    7.93654e+05   -4.44079e+04   -5.76755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.20563e+04   -4.77683e+06    9.35249e+05   -3.84158e+06   -3.71362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.01429e+02   -4.52263e+01    4.84333e-06

           Step           Time
       29210000    58420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52827e+03    2.60463e+04    1.77965e+04    1.56454e+03   -4.31858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99295e+03    1.50368e+05    7.95224e+05   -4.44372e+04   -5.76946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21093e+04   -4.77759e+06    9.37982e+05   -3.83960e+06   -3.71361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.01694e+02   -5.02696e+01    4.94802e-06

           Step           Time
       29215000    58430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50251e+03    2.60704e+04    1.75184e+04    1.68556e+03   -4.30340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28989e+03    1.50725e+05    7.96045e+05   -4.42907e+04   -5.77129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22921e+04   -4.77776e+06    9.39539e+05   -3.83822e+06   -3.71357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13955e+02   -2.00368e+02   -2.50478e+01    4.93641e-06

           Step           Time
       29220000    58440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57514e+03    2.64464e+04    1.76598e+04    1.58330e+03   -4.34297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10339e+03    1.50664e+05    7.96975e+05   -4.43993e+04   -5.76869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23461e+04   -4.77408e+06    9.34229e+05   -3.83986e+06   -3.71348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12181e+02   -2.01351e+02    7.27864e+00    4.86955e-06

           Step           Time
       29225000    58450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32761e+03    2.66413e+04    1.75706e+04    1.53108e+03   -4.26298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13016e+03    1.50471e+05    7.99143e+05   -4.44206e+04   -5.77396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23599e+04   -4.77747e+06    9.37923e+05   -3.83955e+06   -3.71352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.01544e+02    4.90062e+01    4.80367e-06

           Step           Time
       29230000    58460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29766e+03    2.60124e+04    1.75848e+04    1.59067e+03   -4.32557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13222e+03    1.50609e+05    7.94122e+05   -4.44226e+04   -5.76634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.22463e+04   -4.77549e+06    9.35884e+05   -3.83961e+06   -3.71345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.01562e+02   -1.92989e+01    4.81944e-06

           Step           Time
       29235000    58470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14769e+03    2.62289e+04    1.77869e+04    1.63403e+03   -4.33646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20916e+03    1.50785e+05    7.97382e+05   -4.44052e+04   -5.77234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23418e+04   -4.77756e+06    9.36506e+05   -3.84106e+06   -3.71348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.01404e+02    7.38757e+00    4.96918e-06

           Step           Time
       29240000    58480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27151e+03    2.60890e+04    1.76803e+04    1.63841e+03   -4.34536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03744e+03    1.50257e+05    7.95106e+05   -4.43466e+04   -5.76797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.18453e+04   -4.77674e+06    9.35861e+05   -3.84088e+06   -3.71345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.00874e+02   -4.88701e+01    4.94331e-06

           Step           Time
       29245000    58490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48331e+03    2.64997e+04    1.75752e+04    1.63508e+03   -4.41170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21806e+03    1.50573e+05    7.92433e+05   -4.43584e+04   -5.76151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.21701e+04   -4.77169e+06    9.35566e+05   -3.83612e+06   -3.71338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.00981e+02   -1.26806e+01    4.85973e-06

           Step           Time
       29250000    58500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63996e+03    2.58155e+04    1.75632e+04    1.56232e+03   -4.29458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22694e+03    1.50214e+05    7.98919e+05   -4.43937e+04   -5.77346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23556e+04   -4.77785e+06    9.35991e+05   -3.84186e+06   -3.71344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.01300e+02    1.27054e+01    4.92134e-06

           Step           Time
       29255000    58510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43083e+03    2.56572e+04    1.75431e+04    1.60051e+03   -4.30192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21326e+03    1.50569e+05    7.92692e+05   -4.43650e+04   -5.76623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.23632e+04   -4.77683e+06    9.35214e+05   -3.84161e+06   -3.71344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.01040e+02   -6.11722e+01    5.01034e-06

